Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 (5D, 7F) def2SVP 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1782;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944683.1.pod_smp.q/Gau-14191.inp" -scrdir="/work/2944683.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.28815 -10.28810 -0.95404 -0.84177 -0.80004 -0.74210 -0.69716 -0.68909 -0.59381 -0.58795 -0.53709 -0.53515 -0.49708 -0.48942 -0.47950 -0.46293 -0.43948 -0.43131 -0.42011 -0.39068 -0.37641 -0.33779 -0.23731 0.12267 0.14653 0.15234 0.17164 0.17778 0.19255 0.19352 0.20629 0.21561 0.23094 0.24351 0.24426 0.26967 0.28728 0.28823 0.29781 0.31619 0.33764 0.41421 0.43495 0.44129 0.49994 0.51889 0.52071 0.55364 0.56906 0.58403 0.58883 0.61949 0.64524 0.66361 0.66890 0.67238 0.70664 0.71771 0.72296 0.73534 0.74317 0.74893 0.76378 0.76970 0.77651 0.77707 0.78543 0.78827 0.80353 0.80677 0.81134 0.82555 0.83638 0.86421 0.87662 0.93662 1.00130 1.02022 1.07441 1.13884 1.19265 1.22082 1.24670 1.28283 1.32872 1.34327 1.34812 1.38737 1.43436 1.43816 1.58140 1.59275 1.60151 1.65619 1.70957 1.74860 1.74907 1.76078 1.78094 1.81420 1.83074 1.83302 1.84836 1.86488 1.87627 1.88550 1.89063 1.91206 1.91800 1.92690 1.93521 1.96725 1.98445 1.99543 2.01193 2.05599 2.06506 2.09032 2.12304 2.12826 2.13949 2.15445 2.20236 2.20492 2.21160 2.27504 2.30647 2.31885 2.33498 2.33797 2.37559 2.40889 2.43905 2.46222 2.51250 2.52386 2.52456 2.58707 2.62313 2.64115 2.68448 2.79786 2.81833 2.82491 2.86202 2.90673 2.92392 2.95800 2.97208 2.97833 2.98914 3.00924 3.01138 3.03798 3.04627 3.12509 3.17650 3.29730 -10.31179 -10.29315 -10.29310 -10.29240 -10.28873 -10.28868 -10.28127 -0.94794 -0.84018 -0.78975 -0.72039 -0.69067 -0.68803 -0.58827 -0.58435 -0.53473 -0.52738 -0.49478 -0.48463 -0.47175 -0.45673 -0.43304 -0.42965 -0.41860 -0.38714 -0.37369 -0.30103 0.01500 0.12511 0.14807 0.16146 0.17231 0.19244 0.19515 0.19776 0.20982 0.21680 0.23525 0.24730 0.24828 0.27126 0.28848 0.29220 0.30003 0.31766 0.34073 0.41764 0.43707 0.44242 0.50089 0.52066 0.53041 0.56132 0.58503 0.58778 0.59873 0.62315 0.64851 0.66381 0.67027 0.68120 0.71346 0.71805 0.72700 0.73823 0.74624 0.75498 0.76902 0.77077 0.77829 0.77989 0.79043 0.79285 0.80499 0.81176 0.81384 0.83268 0.83910 0.86706 0.88119 0.94118 1.00224 1.02233 1.08430 1.14126 1.19435 1.22472 1.25175 1.29056 1.33189 1.35544 1.35731 1.38914 1.43495 1.43988 1.58297 1.59534 1.60077 1.66361 1.71491 1.74969 1.75072 1.76115 1.78926 1.81611 1.83308 1.83435 1.84951 1.87122 1.87697 1.88960 1.89216 1.91437 1.91923 1.92938 1.93808 1.97317 1.99103 1.99574 2.01403 2.05736 2.06982 2.09396 2.12648 2.14090 2.15299 2.16858 2.21031 2.21294 2.21457 2.28113 2.30879 2.32354 2.33744 2.34201 2.38038 2.41217 2.44078 2.46423 2.52417 2.53870 2.54051 2.58982 2.62408 2.64285 2.68652 2.79974 2.82032 2.82717 2.87573 2.91257 2.92481 2.96142 2.97499 2.97946 2.99243 3.02311 3.02317 3.04179 3.04858 3.12717 3.17763 3.29990 -0.3025 -0.0000 0.2033 0.3645 -48.6005 -45.3881 -44.8107 0.0001 0.1914 -0.0000 -2.3340 0.8783 1.4557 0.0001 0.1914 -0.0000 -6.6811 -0.0002 -0.1443 0.7096 0.0001 1.1983 -0.2081 0.0001 3.3751 -0.0000 -674.5672 -378.5738 -127.1102 0.0009 3.1597 0.0002 -0.0001 -1.4084 0.0001 -166.2274 -122.3033 -85.9915 0.0001 0.2144 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8091,0,.3377;.2515,-1.2987,-.316;-1.2855,-1.2807,-.1637;-1.4692,0,.5909;-1.2855,1.2807,-.1636;.2515,1.2987,-.3161;.6722,0,1.4309;.579,-1.3118,-1.3689;.7064,-2.175,.1711;-1.666,-2.1485,.3934;-1.8095,-1.2527,-1.1355;-1.7815,0,1.6362;-1.8096,1.2528,-1.1355;-1.666,2.1485,.3935;.7065,2.175,.171;.579,1.3117,-1.3689;2.4703,0,.0925;2.9392,.8939,.5343;2.6805,0,-.9901;2.9392,-.8939,.5342; 0.000000 1.557243 0.000000 2.505773 1.544705 0.000000 2.292279 2.338816 1.497714 0.000000 2.505765 3.006526 2.561345 1.497714 0.000000 1.557240 2.597472 3.006506 2.338825 1.544705 0.000000 1.101741 2.217119 2.831169 2.300244 2.831134 2.217115 0.000000 2.164780 1.102679 2.220381 3.123555 3.413233 2.833822 3.093298 0.000000 2.183777 1.100945 2.209048 3.104856 4.002708 3.537092 2.513754 1.770006 0.000000 3.278011 2.214159 1.099230 2.166523 3.494923 4.007982 3.340622 2.974243 2.383016 0.000000 3.255281 2.218491 1.104460 2.159958 2.763531 3.380723 3.783492 2.400681 2.981299 1.777851 0.000000 2.897803 3.103424 2.263972 1.090993 2.263973 3.103454 2.462279 4.040233 3.614830 2.484714 3.041750 0.000000 3.255311 3.380802 2.763553 2.159960 1.104460 2.218493 3.783488 3.512406 4.448261 3.731858 2.505454 3.041739 0.000000 3.277967 4.007978 3.494924 2.166519 1.099230 2.214155 3.340532 4.485523 4.936652 4.297031 3.731859 2.484706 1.777851 0.000000 2.183778 3.537094 4.002716 3.104903 2.209053 1.100945 2.513772 3.813828 4.349980 4.936699 4.448199 3.614920 2.981278 2.383017 0.000000 2.164778 2.833794 3.413150 3.123526 2.220379 1.102679 3.093298 2.623539 3.813821 4.485456 3.512243 4.040230 2.400680 2.974265 1.770005 0.000000 1.679194 2.603136 3.976387 3.970847 3.976382 2.603134 2.241581 2.726354 2.801391 4.670713 4.625344 4.523375 4.625384 4.670668 2.801363 2.726379 0.000000 2.318421 3.571288 4.802510 4.498459 4.299416 2.847890 2.596638 3.749297 3.812477 5.521243 5.472330 4.929382 5.046545 4.775097 2.599651 3.060591 1.101861 0.000000 2.294664 2.835686 4.248835 4.440650 4.248805 2.835619 3.145641 2.506087 3.158516 5.042106 4.663779 5.177582 4.663804 5.042034 3.158378 2.506039 1.102833 1.785953 0.000000 2.318419 2.847826 4.299387 4.498451 4.802499 3.571284 2.596687 3.060449 2.599613 4.775117 5.046467 4.929389 5.472349 5.521207 3.812489 3.749283 1.101861 1.787811 1.785952 0.000000 3.9271291 2.3824999 1.6999861 Grimme-D2 -0.0136256411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 0 forward 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1782;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1781;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136369927 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5167,0,.421;.2422,-1.319,-.3281;-1.2904,-1.3019,-.1855;-1.3002,0,.6013;-1.2904,1.3019,-.1854;.2422,1.319,-.3282;.8786,0,1.4531;.6147,-1.2972,-1.365;.7169,-2.175,.1726;-1.6809,-2.1521,.3916;-1.8488,-1.2588,-1.1357;-1.7647,0,1.5957;-1.8488,1.2589,-1.1357;-1.6809,2.1521,.3917;.717,2.175,.1725;.6147,1.2971,-1.3651;2.6022,0,.0689;2.959,.92,.5427;2.6719,.0001,-1.0237;2.959,-.9201,.5426; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136483611 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5069,0,.4235;.2424,-1.3193,-.3285;-1.2905,-1.3022,-.1859;-1.2956,0,.6017;-1.2904,1.3023,-.1859;.2424,1.3193,-.3286;.8871,0,1.4492;.6156,-1.2973,-1.3652;.7173,-2.1751,.1726;-1.681,-2.1523,.3915;-1.8494,-1.2591,-1.1358;-1.7644,0,1.5945;-1.8495,1.2592,-1.1357;-1.6809,2.1523,.3916;.7173,2.1751,.1725;.6156,1.2972,-1.3652;2.6066,0,.0681;2.958,.9209,.5433;2.6703,.0001,-1.0244;2.9579,-.921,.5432; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136597157 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.497,0,.4261;.2426,-1.3196,-.3289;-1.2905,-1.3026,-.1864;-1.2911,0,.6021;-1.2905,1.3026,-.1863;.2426,1.3196,-.329;.8952,0,1.4449;.6165,-1.2974,-1.3653;.7176,-2.1752,.1726;-1.681,-2.1525,.3914;-1.85,-1.2594,-1.1358;-1.764,0,1.5932;-1.8501,1.2595,-1.1358;-1.6809,2.1525,.3915;.7176,2.1752,.1725;.6165,1.2973,-1.3654;2.6111,0,.0673;2.9569,.9218,.544;2.6687,.0001,-1.0251;2.9569,-.9219,.5439; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136710053 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4871,0,.4287;.2428,-1.3199,-.3293;-1.2906,-1.3029,-.1868;-1.2866,0,.6025;-1.2906,1.303,-.1868;.2428,1.3199,-.3293;.9029,0,1.4405;.6174,-1.2974,-1.3654;.7179,-2.1752,.1725;-1.681,-2.1526,.3913;-1.8506,-1.2596,-1.1359;-1.7634,0,1.592;-1.8507,1.2597,-1.1358;-1.6809,2.1526,.3914;.718,2.1752,.1724;.6174,1.2973,-1.3655;2.6157,0,.0665;2.9559,.9227,.5446;2.6671,0,-1.0258;2.9559,-.9228,.5445; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136822372 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4773,0,.4313;.243,-1.3202,-.3297;-1.2907,-1.3033,-.1873;-1.2821,0,.6029;-1.2906,1.3033,-.1873;.243,1.3202,-.3297;.9101,0,1.436;.6183,-1.2972,-1.3655;.7183,-2.1752,.1725;-1.6811,-2.1528,.3911;-1.8512,-1.2598,-1.1359;-1.7627,0,1.5909;-1.8513,1.2599,-1.1359;-1.681,2.1528,.3912;.7183,2.1752,.1724;.6183,1.2972,-1.3656;2.6204,0,.0657;2.9549,.9237,.5452;2.6656,0,-1.0266;2.9549,-.9238,.5451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136934133 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4674,0,.4339;.2432,-1.3204,-.3301;-1.2908,-1.3037,-.1877;-1.2777,0,.6033;-1.2907,1.3037,-.1877;.2432,1.3204,-.3301;.9168,0,1.4314;.6192,-1.297,-1.3656;.7186,-2.1751,.1726;-1.6811,-2.153,.391;-1.8518,-1.26,-1.136;-1.7618,0,1.5897;-1.8518,1.2601,-1.1359;-1.6811,2.153,.3911;.7187,2.1751,.1725;.6192,1.297,-1.3656;2.6252,0,.0648;2.954,.9246,.5459;2.6642,0,-1.0273;2.954,-.9247,.5458; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137045369 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4575,0,.4365;.2434,-1.3207,-.3304;-1.2909,-1.304,-.1882;-1.2734,0,.6037;-1.2909,1.3041,-.1882;.2434,1.3207,-.3305;.923,0,1.4267;.6202,-1.2967,-1.3656;.719,-2.175,.1726;-1.6812,-2.1531,.3909;-1.8524,-1.2601,-1.136;-1.7608,0,1.5887;-1.8524,1.2602,-1.136;-1.6812,2.1531,.391;.719,2.175,.1725;.6201,1.2966,-1.3657;2.6301,0,.0639;2.9532,.9255,.5465;2.6629,0,-1.0281;2.9532,-.9256,.5464; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137156088 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4476,0,.4391;.2436,-1.3209,-.3308;-1.291,-1.3044,-.1887;-1.2691,0,.6041;-1.291,1.3044,-.1886;.2436,1.3209,-.3308;.9286,0,1.4219;.6211,-1.2962,-1.3656;.7194,-2.1749,.1727;-1.6814,-2.1533,.3908;-1.853,-1.2602,-1.1361;-1.7596,0,1.5877;-1.853,1.2602,-1.136;-1.6813,2.1533,.3908;.7194,2.1749,.1726;.6211,1.2962,-1.3657;2.6352,0,.0631;2.9524,.9265,.5471;2.6616,0,-1.0288;2.9524,-.9266,.5469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137266268 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4378,0,.4417;.2438,-1.3211,-.3311;-1.2912,-1.3048,-.1891;-1.265,0,.6045;-1.2912,1.3048,-.1891;.2438,1.321,-.3312;.9336,0,1.4172;.6221,-1.2957,-1.3656;.7198,-2.1747,.1727;-1.6816,-2.1534,.3906;-1.8536,-1.2601,-1.1361;-1.7582,0,1.5869;-1.8536,1.2602,-1.1361;-1.6815,2.1535,.3907;.7198,2.1747,.1726;.622,1.2956,-1.3656;2.6404,0,.0621;2.9518,.9274,.5476;2.6604,0,-1.0296;2.9517,-.9275,.5475; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137375846 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.428,0,.4442;.244,-1.3212,-.3314;-1.2914,-1.3052,-.1896;-1.2609,0,.6048;-1.2914,1.3052,-.1895;.244,1.3212,-.3315;.938,0,1.4125;.623,-1.2949,-1.3655;.7202,-2.1745,.1728;-1.6818,-2.1536,.3904;-1.8542,-1.2601,-1.1362;-1.7567,0,1.5861;-1.8543,1.2602,-1.1361;-1.6817,2.1536,.3905;.7203,2.1745,.1727;.623,1.2948,-1.3656;2.6458,0,.0612;2.9512,.9283,.5482;2.6592,0,-1.0304;2.9512,-.9284,.5481; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137484708 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4182,0,.4468;.2441,-1.3213,-.3318;-1.2916,-1.3056,-.19;-1.2569,0,.6052;-1.2916,1.3056,-.19;.2441,1.3213,-.3318;.9417,0,1.408;.624,-1.294,-1.3654;.7207,-2.1742,.1729;-1.682,-2.1538,.3903;-1.8549,-1.2599,-1.1362;-1.7549,0,1.5854;-1.8549,1.26,-1.1362;-1.682,2.1538,.3904;.7207,2.1742,.1728;.6239,1.294,-1.3654;2.6514,0,.0602;2.9507,.9293,.5487;2.6582,0,-1.0311;2.9507,-.9294,.5486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137592659 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4085,0,.4493;.2442,-1.3214,-.332;-1.2919,-1.306,-.1905;-1.2531,0,.6056;-1.2919,1.3061,-.1905;.2442,1.3214,-.3321;.9447,0,1.4036;.6249,-1.293,-1.3652;.7211,-2.1738,.173;-1.6824,-2.154,.3901;-1.8556,-1.2598,-1.1363;-1.753,0,1.5849;-1.8556,1.2599,-1.1362;-1.6823,2.1541,.3901;.7212,2.1738,.1729;.6249,1.2929,-1.3653;2.6573,0,.0592;2.9504,.9302,.5493;2.6572,0,-1.0319;2.9503,-.9303,.5492; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137699359 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3989,0,.4518;.2443,-1.3215,-.3323;-1.2922,-1.3065,-.191;-1.2495,0,.606;-1.2922,1.3065,-.191;.2443,1.3215,-.3323;.9469,0,1.3994;.6259,-1.2917,-1.3651;.7216,-2.1735,.1731;-1.6828,-2.1543,.3898;-1.8563,-1.2595,-1.1364;-1.7508,0,1.5845;-1.8563,1.2596,-1.1363;-1.6827,2.1543,.3899;.7217,2.1734,.173;.6258,1.2916,-1.3651;2.6634,0,.0582;2.9502,.9311,.5498;2.6564,0,-1.0327;2.9501,-.9312,.5497; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137804225 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3894,0,.4544;.2444,-1.3215,-.3325;-1.2926,-1.307,-.1915;-1.2461,0,.6063;-1.2926,1.307,-.1914;.2444,1.3215,-.3326;.9484,0,1.3956;.6268,-1.2903,-1.3648;.7221,-2.173,.1732;-1.6832,-2.1545,.3895;-1.8571,-1.2592,-1.1365;-1.7486,0,1.5843;-1.8571,1.2593,-1.1364;-1.6832,2.1546,.3896;.7222,2.173,.1731;.6268,1.2902,-1.3649;2.6698,0,.0571;2.9501,.9321,.5503;2.6556,0,-1.0335;2.9501,-.9322,.5502; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0137906361 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3801,0,.4568;.2444,-1.3214,-.3328;-1.2931,-1.3074,-.192;-1.2429,0,.6067;-1.2931,1.3075,-.1919;.2444,1.3214,-.3328;.9492,0,1.392;.6278,-1.2886,-1.3645;.7227,-2.1725,.1732;-1.6838,-2.1549,.3892;-1.8578,-1.2589,-1.1366;-1.7462,0,1.5842;-1.8579,1.259,-1.1365;-1.6837,2.1549,.3893;.7227,2.1725,.1731;.6277,1.2885,-1.3646;2.6766,0,.056;2.9503,.933,.5507;2.655,0,-1.0343;2.9502,-.9331,.5506; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138004611 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.371,0,.4593;.2443,-1.3213,-.3329;-1.2936,-1.3079,-.1925;-1.2401,0,.6071;-1.2936,1.308,-.1924;.2443,1.3213,-.3329;.9492,0,1.3889;.6287,-1.2867,-1.3642;.7232,-2.172,.1733;-1.6844,-2.1552,.3888;-1.8587,-1.2586,-1.1367;-1.7438,0,1.5843;-1.8587,1.2586,-1.1367;-1.6844,2.1552,.3889;.7233,2.172,.1732;.6287,1.2866,-1.3642;2.6839,0,.0548;2.9507,.9339,.5512;2.6546,0,-1.0352;2.9506,-.934,.5511; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138097548 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3621,0,.4617;.2442,-1.3212,-.333;-1.2942,-1.3085,-.193;-1.2377,0,.6074;-1.2942,1.3085,-.193;.2442,1.3211,-.3331;.9484,0,1.3862;.6296,-1.2846,-1.3637;.7238,-2.1714,.1732;-1.6852,-2.1556,.3884;-1.8596,-1.2582,-1.1369;-1.7413,0,1.5845;-1.8596,1.2582,-1.1369;-1.6851,2.1556,.3885;.7238,2.1713,.1732;.6295,1.2845,-1.3638;2.6916,0,.0535;2.9513,.9348,.5516;2.6544,0,-1.036;2.9513,-.9349,.5515; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138183272 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3537,0,.464;.244,-1.3209,-.3331;-1.2949,-1.309,-.1935;-1.2358,0,.6077;-1.2949,1.309,-.1935;.244,1.3209,-.3331;.9469,0,1.3841;.6304,-1.2822,-1.3633;.7243,-2.1707,.1732;-1.686,-2.1561,.3878;-1.8605,-1.2578,-1.1372;-1.739,0,1.585;-1.8606,1.2578,-1.1371;-1.6859,2.1561,.3879;.7243,2.1707,.1731;.6303,1.2821,-1.3633;2.6998,0,.0522;2.9523,.9357,.552;2.6545,0,-1.0368;2.9522,-.9358,.5519; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138259332 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3457,0,.4663;.2437,-1.3206,-.333;-1.2958,-1.3095,-.194;-1.2345,0,.608;-1.2957,1.3095,-.194;.2437,1.3206,-.3331;.9448,0,1.3826;.6311,-1.2796,-1.3627;.7248,-2.17,.1731;-1.687,-2.1566,.3872;-1.8615,-1.2574,-1.1375;-1.737,0,1.5855;-1.8615,1.2575,-1.1374;-1.6869,2.1567,.3873;.7248,2.17,.173;.6311,1.2795,-1.3627;2.7085,0,.0508;2.9536,.9366,.5523;2.6549,0,-1.0377;2.9536,-.9367,.5522; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138323302 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3384,0,.4684;.2433,-1.3201,-.3329;-1.2967,-1.3101,-.1946;-1.2338,0,.6083;-1.2967,1.3101,-.1945;.2433,1.3201,-.333;.9422,0,1.3817;.6317,-1.2768,-1.3621;.7252,-2.1693,.1729;-1.688,-2.1573,.3865;-1.8625,-1.257,-1.1378;-1.7354,0,1.5862;-1.8625,1.2571,-1.1378;-1.688,2.1573,.3866;.7252,2.1693,.1728;.6316,1.2767,-1.3621;2.7178,0,.0494;2.9553,.9374,.5526;2.6556,0,-1.0385;2.9553,-.9375,.5525; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138373426 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3317,0,.4705;.2428,-1.3196,-.3327;-1.2978,-1.3106,-.1951;-1.2338,0,.6085;-1.2977,1.3106,-.195;.2428,1.3196,-.3328;.9391,0,1.3814;.6321,-1.2738,-1.3614;.7255,-2.1686,.1726;-1.6892,-2.1579,.3857;-1.8635,-1.2568,-1.1383;-1.7345,0,1.5868;-1.8636,1.2569,-1.1382;-1.6891,2.158,.3858;.7256,2.1686,.1725;.632,1.2737,-1.3614;2.7276,0,.0479;2.9574,.9382,.5529;2.6567,0,-1.0393;2.9574,-.9383,.5528; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138408148 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3258,0,.4725;.2421,-1.319,-.3325;-1.2989,-1.311,-.1956;-1.2344,0,.6087;-1.2989,1.3111,-.1956;.2422,1.319,-.3325;.9358,0,1.3817;.6323,-1.2708,-1.3606;.7257,-2.1679,.1722;-1.6904,-2.1586,.3848;-1.8646,-1.2566,-1.1388;-1.7342,0,1.5874;-1.8646,1.2567,-1.1387;-1.6903,2.1587,.3849;.7257,2.1679,.1722;.6323,1.2707,-1.3607;2.7378,0,.0463;2.9599,.939,.5531;2.6582,0,-1.0401;2.9599,-.9391,.553; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138425693 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3206,0,.4744;.2414,-1.3183,-.3321;-1.3002,-1.3115,-.1961;-1.2356,0,.6088;-1.3002,1.3115,-.1961;.2414,1.3183,-.3321;.9326,0,1.3823;.6324,-1.2677,-1.3598;.7257,-2.1672,.1718;-1.6916,-2.1593,.3839;-1.8656,-1.2566,-1.1394;-1.7347,0,1.5878;-1.8656,1.2567,-1.1393;-1.6916,2.1594,.384;.7258,2.1672,.1718;.6323,1.2676,-1.3599;2.7482,0,.0447;2.9628,.9397,.5532;2.6602,0,-1.0409;2.9628,-.9397,.5531; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138425935 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.316,0,.4762;.2405,-1.3176,-.3317;-1.3015,-1.3119,-.1966;-1.2372,0,.6089;-1.3015,1.3119,-.1966;.2405,1.3176,-.3317;.9296,0,1.3831;.6323,-1.2646,-1.359;.7255,-2.1666,.1714;-1.6929,-2.1601,.383;-1.8666,-1.2566,-1.1401;-1.736,0,1.588;-1.8666,1.2567,-1.14;-1.6928,2.1601,.3831;.7256,2.1666,.1713;.6322,1.2645,-1.359;2.7588,0,.0432;2.9662,.9403,.5533;2.6626,0,-1.0417;2.9662,-.9403,.5532; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138410877 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.312,0,.4779;.2396,-1.3169,-.3312;-1.3029,-1.3122,-.1971;-1.2392,0,.609;-1.3029,1.3123,-.1971;.2396,1.3168,-.3312;.9268,0,1.3841;.632,-1.2616,-1.3581;.7252,-2.166,.171;-1.6942,-2.1607,.3821;-1.8676,-1.2568,-1.1408;-1.7381,0,1.588;-1.8676,1.2569,-1.1407;-1.6941,2.1608,.3822;.7253,2.166,.1709;.6319,1.2615,-1.3582;2.7695,0,.0416;2.97,.9408,.5533;2.6654,0,-1.0424;2.9699,-.9409,.5532; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138382583 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3084,0,.4796;.2386,-1.3161,-.3307;-1.3043,-1.3125,-.1976;-1.2414,0,.609;-1.3043,1.3125,-.1976;.2386,1.316,-.3307;.9242,0,1.3853;.6316,-1.2587,-1.3573;.7247,-2.1655,.1705;-1.6955,-2.1613,.3812;-1.8685,-1.257,-1.1415;-1.7407,0,1.5878;-1.8686,1.2571,-1.1415;-1.6954,2.1614,.3813;.7248,2.1655,.1704;.6315,1.2587,-1.3573;2.7803,0,.04;2.974,.9413,.5532;2.6686,0,-1.0432;2.974,-.9414,.5531; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138341949 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3051,0,.4813;.2375,-1.3153,-.3301;-1.3058,-1.3127,-.1981;-1.2439,0,.6089;-1.3058,1.3128,-.1981;.2375,1.3153,-.3302;.922,0,1.3864;.6311,-1.2559,-1.3564;.7241,-2.165,.1701;-1.6968,-2.1619,.3803;-1.8695,-1.2573,-1.1423;-1.7438,0,1.5874;-1.8696,1.2574,-1.1422;-1.6967,2.1619,.3804;.7242,2.165,.17;.631,1.2559,-1.3564;2.7911,0,.0385;2.9783,.9417,.5531;2.6722,0,-1.0439;2.9783,-.9418,.553; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138288821 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3022,0,.483;.2363,-1.3145,-.3295;-1.3073,-1.3129,-.1986;-1.2464,0,.6089;-1.3072,1.3129,-.1986;.2363,1.3145,-.3296;.9202,0,1.3874;.6305,-1.2532,-1.3554;.7233,-2.1646,.1697;-1.6981,-2.1624,.3795;-1.8705,-1.2577,-1.1431;-1.7474,0,1.5868;-1.8706,1.2577,-1.1431;-1.698,2.1624,.3796;.7234,2.1646,.1696;.6304,1.2532,-1.3555;2.8018,0,.0369;2.9829,.9421,.5529;2.6762,0,-1.0446;2.9829,-.9422,.5528; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138224612 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2994,0,.4847;.2351,-1.3137,-.3289;-1.3088,-1.313,-.1991;-1.249,0,.6088;-1.3088,1.3131,-.1991;.2351,1.3137,-.329;.9186,0,1.3884;.6298,-1.2506,-1.3545;.7223,-2.1642,.1693;-1.6994,-2.1628,.3787;-1.8715,-1.258,-1.1439;-1.7513,0,1.5861;-1.8716,1.2581,-1.1439;-1.6994,2.1629,.3788;.7224,2.1642,.1692;.6298,1.2506,-1.3546;2.8126,0,.0354;2.9879,.9425,.5527;2.6804,0,-1.0453;2.9878,-.9425,.5526; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0138151837 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2968,0,.4863;.2338,-1.3129,-.3283;-1.3103,-1.3131,-.1996;-1.2517,0,.6087;-1.3103,1.3131,-.1996;.2338,1.3129,-.3283;.917,0,1.3894;.6291,-1.2482,-1.3536;.7213,-2.1638,.169;-1.7008,-2.1632,.3779;-1.8725,-1.2583,-1.1448;-1.7555,0,1.5852;-1.8726,1.2584,-1.1447;-1.7007,2.1632,.378;.7213,2.1638,.1689;.6291,1.2481,-1.3536;2.8234,0,.0339;2.993,.9428,.5524;2.6849,0,-1.046;2.993,-.9429,.5523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136140725 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5364,0,.4158;.2418,-1.3183,-.3273;-1.2904,-1.3011,-.1845;-1.3096,0,.6005;-1.2903,1.3011,-.1845;.2419,1.3182,-.3273;.8608,0,1.4603;.6129,-1.2967,-1.3647;.7163,-2.1748,.1728;-1.6809,-2.1518,.3919;-1.8474,-1.258,-1.1356;-1.7651,0,1.5983;-1.8474,1.2581,-1.1356;-1.6808,2.1518,.392;.7164,2.1748,.1727;.6129,1.2967,-1.3647;2.5935,0,.0704;2.9612,.9182,.5414;2.6752,.0001,-1.0223;2.9611,-.9183,.5413; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0136025065 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5462,0,.4132;.2417,-1.3179,-.3269;-1.2903,-1.3007,-.184;-1.3144,0,.6001;-1.2903,1.3007,-.184;.2417,1.3179,-.3269;.8516,0,1.4636;.612,-1.2965,-1.3645;.716,-2.1747,.1729;-1.6809,-2.1516,.392;-1.8467,-1.2577,-1.1356;-1.7653,0,1.5996;-1.8467,1.2577,-1.1355;-1.6808,2.1516,.3921;.7161,2.1747,.1728;.6119,1.2964,-1.3645;2.5893,0,.0712;2.9622,.9173,.5407;2.6769,.0001,-1.0215;2.9622,-.9174,.5406; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135909287 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.556,0,.4106;.2416,-1.3175,-.3264;-1.2903,-1.3003,-.1835;-1.3193,0,.5998;-1.2903,1.3003,-.1835;.2416,1.3174,-.3265;.8421,0,1.4665;.611,-1.2962,-1.3643;.7157,-2.1746,.173;-1.6808,-2.1514,.3922;-1.8459,-1.2572,-1.1355;-1.7653,0,1.6009;-1.8459,1.2573,-1.1355;-1.6807,2.1514,.3923;.7158,2.1746,.1729;.611,1.2961,-1.3643;2.5851,0,.0719;2.9632,.9164,.5401;2.6786,0,-1.0208;2.9631,-.9164,.54; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135792860 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5658,0,.408;.2415,-1.317,-.326;-1.2903,-1.2998,-.183;-1.3242,0,.5994;-1.2903,1.2999,-.1829;.2415,1.317,-.3261;.8326,0,1.469;.6101,-1.2959,-1.3641;.7154,-2.1745,.1731;-1.6807,-2.1512,.3923;-1.8451,-1.2568,-1.1355;-1.7654,0,1.6022;-1.8451,1.2569,-1.1355;-1.6807,2.1512,.3924;.7154,2.1744,.173;.6101,1.2959,-1.3642;2.581,0,.0726;2.9641,.9155,.5395;2.6802,0,-1.02;2.964,-.9155,.5394; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135675915 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5756,0,.4054;.2414,-1.3165,-.3256;-1.2903,-1.2994,-.1824;-1.3292,0,.599;-1.2903,1.2994,-.1824;.2415,1.3165,-.3256;.8231,0,1.4712;.6092,-1.2957,-1.3639;.7151,-2.1743,.1731;-1.6807,-2.151,.3924;-1.8442,-1.2564,-1.1355;-1.7655,0,1.6035;-1.8443,1.2565,-1.1354;-1.6806,2.151,.3925;.7151,2.1743,.173;.6091,1.2956,-1.364;2.5769,0,.0733;2.9649,.9145,.5389;2.6818,0,-1.0192;2.9648,-.9146,.5388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135558602 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5853,0,.4028;.2414,-1.3161,-.3251;-1.2903,-1.2989,-.1819;-1.3342,0,.5986;-1.2903,1.2989,-.1819;.2414,1.316,-.3252;.8136,0,1.4731;.6082,-1.2955,-1.3638;.7147,-2.1742,.1732;-1.6805,-2.1509,.3926;-1.8433,-1.2561,-1.1355;-1.7657,0,1.6049;-1.8434,1.2561,-1.1354;-1.6805,2.1509,.3926;.7148,2.1742,.1731;.6082,1.2954,-1.3638;2.5728,0,.074;2.9656,.9136,.5383;2.6833,0,-1.0184;2.9655,-.9137,.5382; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135441042 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.5951,0,.4002;.2414,-1.3156,-.3247;-1.2903,-1.2984,-.1813;-1.3393,0,.5983;-1.2903,1.2984,-.1813;.2414,1.3155,-.3247;.8041,0,1.4746;.6073,-1.2953,-1.3637;.7144,-2.1741,.1733;-1.6804,-2.1507,.3927;-1.8424,-1.2557,-1.1355;-1.7659,0,1.6062;-1.8424,1.2558,-1.1354;-1.6803,2.1507,.3928;.7145,2.1741,.1732;.6072,1.2952,-1.3637;2.5687,0,.0747;2.9662,.9127,.5377;2.6847,0,-1.0175;2.9661,-.9128,.5376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135323377 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6048,0,.3976;.2415,-1.315,-.3243;-1.2903,-1.2979,-.1808;-1.3444,0,.5979;-1.2903,1.2979,-.1807;.2415,1.315,-.3243;.7948,0,1.4758;.6063,-1.2952,-1.3636;.7141,-2.174,.1733;-1.6802,-2.1505,.3928;-1.8414,-1.2553,-1.1355;-1.7661,0,1.6075;-1.8414,1.2554,-1.1354;-1.6801,2.1506,.3929;.7142,2.174,.1732;.6063,1.2951,-1.3636;2.5646,0,.0754;2.9666,.9118,.5372;2.686,0,-1.0166;2.9666,-.9119,.5371; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135205758 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6145,0,.395;.2415,-1.3145,-.3238;-1.2902,-1.2973,-.1802;-1.3496,0,.5975;-1.2902,1.2974,-.1801;.2415,1.3145,-.3239;.7857,0,1.4766;.6053,-1.2951,-1.3635;.7138,-2.174,.1734;-1.68,-2.1504,.3929;-1.8404,-1.255,-1.1355;-1.7664,0,1.6088;-1.8404,1.2551,-1.1355;-1.6799,2.1504,.393;.7139,2.174,.1733;.6053,1.295,-1.3635;2.5606,0,.0761;2.967,.9109,.5366;2.6872,0,-1.0156;2.9669,-.911,.5365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135088349 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6242,0,.3924;.2416,-1.3139,-.3234;-1.2902,-1.2968,-.1796;-1.3548,0,.5972;-1.2902,1.2968,-.1795;.2416,1.3139,-.3234;.7767,0,1.477;.6043,-1.2951,-1.3634;.7135,-2.1739,.1734;-1.6798,-2.1502,.393;-1.8393,-1.2547,-1.1356;-1.7667,0,1.6101;-1.8394,1.2548,-1.1355;-1.6797,2.1503,.3931;.7135,2.1739,.1733;.6043,1.295,-1.3635;2.5565,0,.0768;2.9671,.9099,.5361;2.6882,0,-1.0147;2.9671,-.91,.536; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134971321 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6338,0,.3898;.2417,-1.3133,-.3229;-1.2902,-1.2962,-.1789;-1.3601,0,.5968;-1.2901,1.2962,-.1789;.2418,1.3133,-.323;.768,0,1.4771;.6033,-1.2951,-1.3634;.7131,-2.1739,.1734;-1.6795,-2.1501,.393;-1.8382,-1.2544,-1.1356;-1.7671,0,1.6115;-1.8383,1.2545,-1.1355;-1.6794,2.1501,.3931;.7132,2.1739,.1733;.6032,1.2951,-1.3635;2.5524,0,.0775;2.9672,.909,.5357;2.6892,0,-1.0136;2.9671,-.9091,.5356; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134854850 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6435,0,.3872;.2419,-1.3127,-.3225;-1.2901,-1.2956,-.1783;-1.3654,0,.5965;-1.2901,1.2956,-.1783;.2419,1.3127,-.3226;.7596,0,1.4769;.6022,-1.2953,-1.3634;.7128,-2.1739,.1734;-1.6792,-2.15,.3931;-1.8371,-1.2542,-1.1356;-1.7675,0,1.6128;-1.8371,1.2542,-1.1356;-1.6791,2.15,.3932;.7129,2.1739,.1733;.6022,1.2952,-1.3635;2.5483,0,.0783;2.9671,.9081,.5352;2.6899,0,-1.0126;2.967,-.9082,.5351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134739123 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6531,0,.3845;.2421,-1.3121,-.3221;-1.29,-1.2949,-.1777;-1.3708,0,.5962;-1.29,1.295,-.1776;.2421,1.3121,-.3221;.7514,0,1.4764;.6012,-1.2955,-1.3635;.7125,-2.1739,.1734;-1.6789,-2.1499,.3932;-1.8359,-1.2539,-1.1357;-1.768,0,1.6141;-1.836,1.254,-1.1356;-1.6788,2.1499,.3933;.7125,2.1739,.1733;.6011,1.2954,-1.3635;2.5442,0,.079;2.9668,.9072,.5348;2.6906,0,-1.0115;2.9668,-.9073,.5347; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134624345 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6627,0,.3819;.2423,-1.3115,-.3217;-1.2899,-1.2943,-.177;-1.3762,0,.5958;-1.2899,1.2943,-.177;.2423,1.3115,-.3217;.7436,0,1.4755;.6001,-1.2958,-1.3635;.7121,-2.1739,.1733;-1.6785,-2.1497,.3932;-1.8347,-1.2537,-1.1357;-1.7685,0,1.6154;-1.8348,1.2538,-1.1357;-1.6784,2.1498,.3933;.7122,2.1739,.1732;.6,1.2957,-1.3636;2.5401,0,.0797;2.9664,.9063,.5345;2.691,0,-1.0104;2.9664,-.9064,.5344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134510722 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6723,0,.3792;.2426,-1.3108,-.3212;-1.2898,-1.2936,-.1763;-1.3816,0,.5955;-1.2898,1.2936,-.1763;.2426,1.3108,-.3213;.7361,0,1.4743;.599,-1.2962,-1.3636;.7118,-2.174,.1732;-1.6781,-2.1496,.3933;-1.8335,-1.2535,-1.1358;-1.7691,0,1.6167;-1.8335,1.2536,-1.1357;-1.678,2.1496,.3934;.7118,2.174,.1732;.5989,1.2961,-1.3637;2.536,0,.0805;2.9658,.9054,.5341;2.6913,0,-1.0093;2.9658,-.9055,.534; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134398455 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6818,0,.3766;.2429,-1.3101,-.3208;-1.2897,-1.2929,-.1756;-1.3871,0,.5952;-1.2897,1.2929,-.1756;.2429,1.3101,-.3209;.7289,0,1.4728;.5978,-1.2966,-1.3638;.7114,-2.174,.1732;-1.6776,-2.1495,.3933;-1.8322,-1.2533,-1.1358;-1.7698,0,1.618;-1.8322,1.2534,-1.1358;-1.6776,2.1495,.3934;.7115,2.174,.1731;.5978,1.2965,-1.3638;2.5318,0,.0812;2.9651,.9045,.5338;2.6915,0,-1.0081;2.9651,-.9046,.5337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134287732 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6913,0,.3739;.2432,-1.3095,-.3204;-1.2895,-1.2922,-.1749;-1.3926,0,.5949;-1.2895,1.2922,-.1748;.2432,1.3094,-.3205;.7221,0,1.4711;.5967,-1.2972,-1.3639;.7111,-2.1741,.1731;-1.6771,-2.1494,.3933;-1.8309,-1.2532,-1.1359;-1.7705,0,1.6194;-1.8309,1.2533,-1.1358;-1.6771,2.1494,.3934;.7111,2.1741,.173;.5966,1.2971,-1.364;2.5276,0,.082;2.9642,.9036,.5336;2.6915,0,-1.0069;2.9642,-.9037,.5335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134178744 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7008,0,.3712;.2436,-1.3087,-.32;-1.2894,-1.2914,-.1741;-1.3982,0,.5946;-1.2893,1.2915,-.1741;.2436,1.3087,-.3201;.7157,0,1.4691;.5955,-1.2978,-1.3641;.7107,-2.1741,.173;-1.6766,-2.1493,.3934;-1.8295,-1.2531,-1.1359;-1.7712,0,1.6207;-1.8295,1.2531,-1.1359;-1.6765,2.1494,.3934;.7108,2.1741,.1729;.5954,1.2977,-1.3642;2.5233,0,.0827;2.9632,.9028,.5334;2.6914,0,-1.0057;2.9632,-.9028,.5333; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0134071696 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7102,0,.3685;.244,-1.308,-.3196;-1.2892,-1.2907,-.1734;-1.4038,0,.5943;-1.2892,1.2907,-.1734;.244,1.308,-.3197;.7097,0,1.4668;.5942,-1.2985,-1.3644;.7103,-2.1742,.1728;-1.676,-2.1493,.3934;-1.8281,-1.2529,-1.1359;-1.7719,0,1.622;-1.8281,1.253,-1.1359;-1.6759,2.1493,.3935;.7104,2.1742,.1727;.5942,1.2984,-1.3644;2.5191,0,.0835;2.962,.9019,.5332;2.6912,0,-1.0045;2.962,-.902,.5331; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133966813 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7195,0,.3658;.2445,-1.3073,-.3193;-1.289,-1.2899,-.1726;-1.4095,0,.594;-1.289,1.2899,-.1726;.2445,1.3073,-.3193;.7041,0,1.4644;.593,-1.2993,-1.3646;.71,-2.1743,.1727;-1.6754,-2.1492,.3934;-1.8266,-1.2529,-1.136;-1.7727,0,1.6233;-1.8267,1.2529,-1.1359;-1.6753,2.1492,.3935;.71,2.1743,.1726;.593,1.2992,-1.3647;2.5147,0,.0843;2.9607,.9011,.5331;2.6907,0,-1.0032;2.9607,-.9012,.533; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133864325 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7288,0,.3631;.245,-1.3065,-.3189;-1.2888,-1.2891,-.1718;-1.4151,0,.5937;-1.2887,1.2891,-.1718;.245,1.3065,-.3189;.6989,0,1.4617;.5917,-1.3002,-1.3649;.7096,-2.1744,.1726;-1.6747,-2.1491,.3934;-1.8251,-1.2528,-1.136;-1.7735,0,1.6246;-1.8252,1.2529,-1.1359;-1.6746,2.1491,.3935;.7096,2.1744,.1725;.5917,1.3001,-1.365;2.5104,0,.0851;2.9592,.9003,.533;2.6902,0,-1.002;2.9592,-.9003,.5329; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133764458 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7381,0,.3603;.2455,-1.3057,-.3185;-1.2885,-1.2882,-.171;-1.4209,0,.5934;-1.2885,1.2883,-.171;.2455,1.3057,-.3185;.6941,0,1.4588;.5904,-1.3012,-1.3653;.7092,-2.1745,.1724;-1.674,-2.149,.3934;-1.8236,-1.2527,-1.136;-1.7743,0,1.6259;-1.8236,1.2528,-1.1359;-1.6739,2.149,.3935;.7093,2.1745,.1723;.5904,1.3011,-1.3653;2.506,0,.0859;2.9576,.8995,.5329;2.6895,0,-1.0007;2.9575,-.8995,.5328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133667422 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7473,0,.3576;.2461,-1.3049,-.3182;-1.2882,-1.2874,-.1702;-1.4267,0,.593;-1.2882,1.2874,-.1701;.2461,1.3049,-.3182;.6898,0,1.4558;.5891,-1.3022,-1.3656;.7088,-2.1746,.1722;-1.6732,-2.1489,.3934;-1.822,-1.2527,-1.136;-1.7752,0,1.6272;-1.8221,1.2527,-1.1359;-1.6731,2.149,.3935;.7089,2.1746,.1721;.589,1.3022,-1.3657;2.5016,0,.0867;2.9558,.8987,.5329;2.6888,0,-.9994;2.9558,-.8988,.5328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133573422 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7564,0,.3548;.2467,-1.3041,-.3178;-1.2879,-1.2865,-.1693;-1.4325,0,.5927;-1.2879,1.2865,-.1693;.2467,1.3041,-.3179;.6859,0,1.4526;.5877,-1.3034,-1.366;.7085,-2.1747,.1721;-1.6724,-2.1489,.3934;-1.8204,-1.2526,-1.136;-1.776,0,1.6284;-1.8204,1.2527,-1.1359;-1.6723,2.1489,.3935;.7085,2.1747,.172;.5877,1.3033,-1.366;2.4972,0,.0876;2.9539,.8979,.533;2.6879,0,-.9981;2.9538,-.898,.5329; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133482659 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7654,0,.352;.2474,-1.3033,-.3175;-1.2876,-1.2856,-.1684;-1.4384,0,.5924;-1.2876,1.2856,-.1684;.2474,1.3033,-.3175;.6825,0,1.4492;.5863,-1.3046,-1.3664;.7081,-2.1748,.1719;-1.6715,-2.1488,.3934;-1.8187,-1.2526,-1.1359;-1.7769,0,1.6297;-1.8188,1.2527,-1.1359;-1.6714,2.1488,.3935;.7082,2.1748,.1718;.5863,1.3045,-1.3664;2.4927,0,.0884;2.9518,.8972,.533;2.6868,0,-.9968;2.9518,-.8973,.5329; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133395353 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7744,0,.3492;.2481,-1.3024,-.3172;-1.2873,-1.2847,-.1675;-1.4444,0,.5921;-1.2872,1.2847,-.1675;.2481,1.3024,-.3172;.6795,0,1.4458;.5849,-1.3059,-1.3668;.7077,-2.1748,.1718;-1.6705,-2.1487,.3934;-1.817,-1.2526,-1.1359;-1.7778,0,1.631;-1.817,1.2527,-1.1358;-1.6705,2.1488,.3935;.7078,2.1748,.1717;.5849,1.3058,-1.3669;2.4883,0,.0892;2.9496,.8965,.5332;2.6857,0,-.9955;2.9495,-.8966,.5331; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133311723 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7832,0,.3464;.2489,-1.3015,-.3169;-1.2869,-1.2837,-.1666;-1.4505,0,.5918;-1.2869,1.2837,-.1666;.2489,1.3015,-.3169;.677,0,1.4422;.5835,-1.3072,-1.3673;.7074,-2.1749,.1716;-1.6695,-2.1487,.3934;-1.8152,-1.2526,-1.1358;-1.7787,0,1.6323;-1.8152,1.2527,-1.1358;-1.6694,2.1487,.3935;.7075,2.1749,.1715;.5835,1.3072,-1.3674;2.4838,0,.09;2.9472,.8958,.5334;2.6845,0,-.9941;2.9472,-.8959,.5333; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133231960 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.792,0,.3435;.2497,-1.3006,-.3166;-1.2865,-1.2827,-.1657;-1.4566,0,.5915;-1.2864,1.2827,-.1656;.2497,1.3006,-.3166;.6749,0,1.4385;.582,-1.3087,-1.3678;.7071,-2.175,.1714;-1.6684,-2.1486,.3934;-1.8134,-1.2526,-1.1357;-1.7796,0,1.6336;-1.8134,1.2527,-1.1357;-1.6683,2.1486,.3935;.7071,2.1749,.1713;.582,1.3086,-1.3678;2.4792,0,.0908;2.9447,.8951,.5336;2.6832,0,-.9928;2.9447,-.8952,.5335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133156213 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8006,0,.3407;.2506,-1.2997,-.3163;-1.286,-1.2817,-.1647;-1.4628,0,.5912;-1.286,1.2817,-.1647;.2506,1.2997,-.3163;.6733,0,1.4348;.5805,-1.3102,-1.3683;.7067,-2.175,.1713;-1.6673,-2.1486,.3934;-1.8115,-1.2526,-1.1356;-1.7806,0,1.6349;-1.8115,1.2527,-1.1356;-1.6672,2.1486,.3935;.7068,2.175,.1712;.5805,1.3101,-1.3684;2.4747,0,.0917;2.942,.8945,.5339;2.6819,0,-.9915;2.942,-.8946,.5338; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133084615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8091,0,.3377;.2515,-1.2987,-.316;-1.2855,-1.2807,-.1637;-1.4692,0,.5909;-1.2855,1.2807,-.1636;.2515,1.2987,-.3161;.6722,0,1.4309;.579,-1.3118,-1.3689;.7064,-2.175,.1711;-1.666,-2.1485,.3934;-1.8095,-1.2527,-1.1355;-1.7815,0,1.6362;-1.8096,1.2528,-1.1355;-1.666,2.1485,.3935;.7065,2.175,.171;.579,1.3117,-1.3689;2.4703,0,.0925;2.9392,.8939,.5343;2.6805,0,-.9901;2.9392,-.8939,.5342; 1 open 1 0 1 -274.068070670159 -274.092522772849 -0.024452102690 -274.114991158098 -0.022468385249 -274.119895178586 -0.004904020488 -274.120454590124 -0.000559411537 -274.120831933575 -0.000377343451 -274.120887377685 -0.000055444110 -274.120898299300 -0.000010921615 -274.120901441935 -0.000003142635 -274.120902971236 -0.000001529301 -274.120902103905 0.000000867331 -274.120902271051 -0.000000167146 -274.120902289818 -0.000000018767 -274.120902296610 -0.000000006791 -274.120902300842 -0.000000004233 -274.120902301912 -0.000000001070 -274.120902302232 -0.000000000320 -274.120902302322 -0.000000000090 -274.120902302333 -0.000000000012 -274.120902302342 -0.000000000009 -274.120902302344 -0.000000000001 -274.120902302 21 0.7875 2.706417753863e+02 -1.266963204174e+03 4.049836248848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7875 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292406. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 2.85D-01 3.31D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 1.89D-02 4.41D-02. 57 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 7.05D-04 5.13D-03. 57 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 2.25D-05 9.97D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 2.64D-07 7.59D-05. 57 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 2.56D-09 7.89D-06. 57 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 2.08D-11 6.36D-07. 24 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 1.46D-13 4.18D-08. 1 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 1.15D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 424 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 109.430 0.000 75.624 -4.257 0.000 76.033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.01696 0.09102 -0.03215 0.22074 -0.03216 0.09102 0.02430 -0.00105 -0.00066 0.00032 0.00343 -0.00506 0.00343 0.00032 -0.00066 -0.00105 0.31587 -0.00786 -0.00581 -0.00786 19.07133 102.32841 -36.14797 248.15075 -36.15028 102.31947 108.60856 -4.69285 -2.93079 1.43499 15.32602 -22.60907 15.32588 1.43494 -2.93089 -4.69341 355.09514 -35.12511 -25.95336 -35.12512 6.80513 36.51332 -12.89849 88.54636 -12.89932 36.51013 38.75423 -1.67452 -1.04578 0.51204 5.46871 -8.06748 5.46866 0.51202 -1.04581 -1.67473 126.70678 -12.53351 -9.26081 -12.53352 6.36151 34.13308 -12.05766 82.77418 -12.05844 34.13010 36.22791 -1.56537 -0.97761 0.47866 5.11221 -7.54157 5.11216 0.47864 -0.97764 -1.56555 118.44699 -11.71648 -8.65711 -11.71648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.159382 0.001460 -0.004663 0.505576 -0.004664 0.001462 0.008260 0.001125 0.000323 -0.002010 -0.001576 0.006957 -0.001576 -0.002010 0.000323 0.001125 0.676828 0.002876 -0.005380 0.002874 0.089106 0.013935 0.002636 -0.270512 0.002636 0.013930 -0.002926 -0.003736 0.005627 0.006899 0.000054 -0.034827 0.000054 0.006899 0.005627 -0.003736 -0.358645 0.022983 -0.047313 0.022994 0.070277 -0.015395 0.002027 -0.235063 0.002028 -0.015392 -0.005335 0.002611 -0.005950 -0.004889 0.001522 0.027870 0.001522 -0.004889 -0.005950 0.002611 -0.318183 -0.025859 0.052693 -0.025868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000005 -0.012053 0.003380 -0.000014 -0.003378 0.012051 0.000000 0.001974 0.000847 0.002259 0.001523 -0.000000 -0.001523 -0.002258 -0.000848 -0.001974 -0.000017 0.024496 -0.000001 -0.024495 0.087381 -0.009101 0.002244 0.167791 0.002244 -0.009101 -0.007597 0.000991 -0.000559 0.000662 0.001844 -0.018623 0.001844 0.000662 -0.000559 0.000991 -0.211739 0.005466 -0.006335 0.005462 -0.000002 0.021987 0.004266 -0.000003 -0.004266 -0.021986 0.000000 0.005183 -0.000810 0.002468 0.005293 -0.000001 -0.005293 -0.002467 0.000810 -0.005183 0.000004 0.036997 -0.000006 -0.036991 0.9476 -0.0 -0.3195 0.0 1.0 0.0 0.3195 -0.0 0.9476 -0.1888 0.0891 0.0997 -25.342 11.957 13.385 -9.043 4.267 4.776 -8.453 3.988 4.465 1 C 13 0.0944 -0.4461 0.89 0.8976 0.4248 0.1177 -0.4306 0.7877 0.4405 -0.0274 -0.0054 0.0328 -3.674 -0.73 4.404 -1.311 -0.26 1.571 -1.226 -0.243 1.469 2 C 13 0.9423 -0.322 -0.0919 -0.1388 -0.6253 0.7679 0.3047 0.7108 0.6339 -0.006 -0.0019 0.0079 -0.81 -0.249 1.059 -0.289 -0.089 0.378 -0.27 -0.083 0.353 3 C 13 -0.2111 2.0E-4 0.9775 0.0 1.0 -1.0E-4 0.9775 -0.0 0.2111 -0.2713 -0.2705 0.5418 -36.406 -36.3 72.706 -12.991 -12.953 25.943 -12.144 -12.108 24.252 4 C 13 0.9423 0.3219 -0.0919 -0.1388 0.6254 0.7679 -0.3046 0.7108 -0.634 -0.006 -0.0019 0.0079 -0.81 -0.249 1.059 -0.289 -0.089 0.378 -0.27 -0.083 0.353 5 C 13 0.0944 0.4461 0.89 0.8976 -0.4249 0.1177 0.4306 0.7877 -0.4406 -0.0274 -0.0054 0.0328 -3.674 -0.73 4.403 -1.311 -0.26 1.571 -1.226 -0.243 1.469 6 C 13 0.4082 -1.0E-4 0.9129 0.0 1.0 1.0E-4 0.9129 0.0 -0.4082 -0.0087 -0.0029 0.0117 -4.659 -1.561 6.22 -1.662 -0.557 2.219 -1.554 -0.521 2.075 7 H 1 -0.1588 0.8726 -0.4619 0.9245 -0.0329 -0.3799 0.3467 0.4874 0.8014 -0.0068 6.0E-4 0.0062 -3.649 0.346 3.304 -1.302 0.123 1.179 -1.217 0.115 1.102 8 H 1 0.0789 0.0633 0.9949 0.9841 -0.1643 -0.0676 0.1592 0.9844 -0.0753 -0.006 2.0E-4 0.0058 -3.226 0.117 3.108 -1.151 0.042 1.109 -1.076 0.039 1.037 9 H 1 -0.0687 -0.1841 0.9805 0.9709 -0.2383 0.0233 0.2293 0.9536 0.1952 -0.0054 -0.0025 0.0079 -2.881 -1.359 4.24 -1.028 -0.485 1.513 -0.961 -0.453 1.414 10 H 1 0.0255 0.7501 -0.6608 0.9614 -0.1997 -0.1895 0.2741 0.6304 0.7262 -0.0046 -0.0023 0.0068 -2.431 -1.204 3.635 -0.868 -0.43 1.297 -0.811 -0.402 1.213 11 H 1 0.0 1.0 0.0 0.863 -0.0 0.5052 -0.5052 -0.0 0.863 -0.0348 -0.0039 0.0388 -18.582 -2.104 20.686 -6.631 -0.751 7.381 -6.198 -0.702 6.9 12 H 1 -0.0255 0.7501 0.6609 0.9614 0.1997 -0.1895 0.2741 -0.6305 0.7262 -0.0046 -0.0023 0.0068 -2.431 -1.204 3.635 -0.868 -0.43 1.297 -0.811 -0.402 1.213 13 H 1 -0.0687 0.1841 0.9805 0.9709 0.2382 0.0233 -0.2293 0.9536 -0.1951 -0.0054 -0.0025 0.0079 -2.881 -1.359 4.24 -1.028 -0.485 1.513 -0.961 -0.453 1.414 14 H 1 0.0789 -0.0633 0.9949 0.9841 0.1644 -0.0676 -0.1593 0.9844 0.0752 -0.006 2.0E-4 0.0058 -3.226 0.117 3.108 -1.151 0.042 1.109 -1.076 0.039 1.037 15 H 1 0.1588 0.8726 0.4619 0.9244 0.0329 -0.3799 0.3467 -0.4873 0.8014 -0.0068 6.0E-4 0.0062 -3.649 0.345 3.304 -1.302 0.123 1.179 -1.217 0.115 1.102 16 H 1 0.1998 -1.0E-4 0.9798 0.0 1.0 1.0E-4 0.9798 -0.0 -0.1998 -0.3614 -0.3586 0.72 -48.492 -48.127 96.619 -17.303 -17.173 34.476 -16.175 -16.053 32.229 17 C 13 0.1552 -0.5045 0.8493 0.8904 -0.301 -0.3415 0.428 0.8092 0.4025 -0.0468 -0.0075 0.0543 -24.99 -4.002 28.992 -8.917 -1.428 10.345 -8.336 -1.335 9.671 18 H 1 0.0 1.0 1.0E-4 0.9942 -0.0 0.1072 -0.1072 -1.0E-4 0.9942 -0.0473 -0.0061 0.0534 -25.244 -3.235 28.479 -9.008 -1.154 10.162 -8.42 -1.079 9.5 19 H 1 -1.19005460e-01 -1.55643858e-06 7.99889149e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.000019043 -0.000006405 0.000008947 -0.000000997 -0.000000852 -0.000003476 0.000005164 -0.000003286 0.000000312 0.000008220 0.000006857 0.000000473 0.000004040 -0.000001413 -0.000003546 -0.000005886 0.000004827 0.000001659 0.000000117 0.000000272 -0.000003410 0.000001467 0.000000252 -0.000001117 -0.000001531 -0.000000995 0.000001480 0.000000090 -0.000000156 0.000000578 0.000001437 0.000000952 -0.000002439 -0.000000139 -0.000000302 0.000000146 -0.000000129 -0.000001007 -0.000001956 0.000001241 0.000001498 0.000000599 -0.000000202 0.000000810 0.000001599 -0.000001232 -0.000000462 -0.000001583 0.000010287 -0.000000335 -0.000001078 -0.000000779 0.000000214 0.000001146 -0.000001841 -0.000000251 0.000000464 -0.000000285 -0.000000216 0.000001203 0.000019043 0.000003878 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -274.120782408813 -274.120975256215 -0.000192847402 -274.121035728210 -0.000060471995 -274.121059181645 -0.000023453435 -274.121083567709 -0.000024386064 -274.121086401079 -0.000002833370 -274.121086704075 -0.000000302995 -274.121094238761 -0.000007534687 -274.121094375017 -0.000000136255 -274.121094383832 -0.000000008816 -274.121094388366 -0.000000004533 -274.121094389720 -0.000000001354 -274.121094390189 -0.000000000469 -274.121094390317 -0.000000000128 -274.121094390356 -0.000000000039 -274.121094390364 -0.000000000008 -274.121094390366 -0.000000000003 -274.121094390362 0.000000000005 -274.121094390 18 0.7842 2.706501616842e+02 -1.267037378103e+03 4.050204772551e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7842 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.121339714862 -274.121524899659 -0.000185184797 -274.121579867707 -0.000054968048 -274.121600689916 -0.000020822209 -274.121621444922 -0.000020755006 -274.121623944794 -0.000002499872 -274.121624245644 -0.000000300850 -274.121639594453 -0.000015348808 -274.121639714711 -0.000000120258 -274.121639721270 -0.000000006559 -274.121639724882 -0.000000003612 -274.121639725893 -0.000000001011 -274.121639726333 -0.000000000440 -274.121639726484 -0.000000000151 -274.121639726517 -0.000000000034 -274.121639726526 -0.000000000009 -274.121639726527 -0.000000000000 -274.121639727 17 0.7803 2.706590082910e+02 -1.267115606268e+03 4.050588478319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.122205477337 -274.122381993013 -0.000176515676 -274.122430973830 -0.000048980817 -274.122449009377 -0.000018035547 -274.122466111028 -0.000017101651 -274.122468253639 -0.000002142610 -274.122488467672 -0.000020214034 -274.122488600572 -0.000000132900 -274.122488610073 -0.000000009501 -274.122488616433 -0.000000006359 -274.122488618363 -0.000000001930 -274.122488619021 -0.000000000658 -274.122488619197 -0.000000000175 -274.122488619244 -0.000000000048 -274.122488619260 -0.000000000016 -274.122488619261 -0.000000000001 -274.122488619 16 0.7763 2.706683543174e+02 -1.267197387363e+03 4.050983218896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.123326524524 -274.123494191573 -0.000167667049 -274.123537240349 -0.000043048776 -274.123552562358 -0.000015322009 -274.123566287462 -0.000013725104 -274.123568080794 -0.000001793332 -274.123587302735 -0.000019221941 -274.123587460173 -0.000000157438 -274.123587468423 -0.000000008250 -274.123587475352 -0.000000006929 -274.123587476384 -0.000000001033 -274.123587476678 -0.000000000293 -274.123587476773 -0.000000000095 -274.123587476798 -0.000000000025 -274.123587476807 -0.000000000009 -274.123587476802 0.000000000005 -274.123587477 16 0.7725 2.706777140589e+02 -1.267280034833e+03 4.051377885715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7725 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.124649696199 -274.124808541623 -0.000158845424 -274.124845963341 -0.000037421718 -274.124858800173 -0.000012836832 -274.124869567994 -0.000010767820 -274.124871032257 -0.000001464263 -274.124883562438 -0.000012530181 -274.124883749635 -0.000000187198 -274.124883758214 -0.000000008579 -274.124883765616 -0.000000007402 -274.124883766332 -0.000000000716 -274.124883766487 -0.000000000156 -274.124883766520 -0.000000000033 -274.124883766527 -0.000000000007 -274.124883766530 -0.000000000003 -274.124883767 15 0.7691 2.706870152184e+02 -1.267362974832e+03 4.051769838599e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.126124705995 -274.126274884857 -0.000150178862 -274.126307103865 -0.000032219008 -274.126317748275 -0.000010644410 -274.126326028082 -0.000008279807 -274.126327197226 -0.000001169144 -274.126329051291 -0.000001854065 -274.126329228713 -0.000000177422 -274.126329236767 -0.000000008054 -274.126329243102 -0.000000006335 -274.126329243735 -0.000000000634 -274.126329243868 -0.000000000133 -274.126329243897 -0.000000000029 -274.126329243896 0.000000000001 -274.126329244 14 0.7662 2.706962227873e+02 -1.267445485074e+03 4.052155852307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7662 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.127704437930 -274.127846161897 -0.000141723967 -274.127873687102 -0.000027525205 -274.127882433420 -0.000008746318 -274.127888696351 -0.000006262932 -274.127889614272 -0.000000917921 -274.127881254481 0.000008359792 -274.127881404493 -0.000000150012 -274.127881411574 -0.000000007081 -274.127881416065 -0.000000004491 -274.127881416692 -0.000000000627 -274.127881416852 -0.000000000160 -274.127881416881 -0.000000000029 -274.127881416888 -0.000000000008 -274.127881416890 -0.000000000002 -274.127881416893 -0.000000000003 -274.127881417 16 0.7638 2.707053436637e+02 -1.267526706607e+03 4.052531686499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.129348648822 -274.129482374722 -0.000133725899 -274.129505845152 -0.000023470430 -274.129513047523 -0.000007202371 -274.129517757448 -0.000004709926 -274.129518482619 -0.000000725171 -274.129502872026 0.000015610593 -274.129503012909 -0.000000140882 -274.129503020237 -0.000000007329 -274.129503023812 -0.000000003575 -274.129503024550 -0.000000000738 -274.129503024763 -0.000000000213 -274.129503024817 -0.000000000054 -274.129503024828 -0.000000000011 -274.129503024830 -0.000000000001 -274.129503025 15 0.7618 2.707143702486e+02 -1.267605597474e+03 4.052892494119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.131023770120 -274.131150230622 -0.000126460501 -274.131170345919 -0.000020115297 -274.131176340663 -0.000005994744 -274.131179873901 -0.000003533238 -274.131180425425 -0.000000551524 -274.131160773682 0.000019651744 -274.131160909913 -0.000000136231 -274.131160917179 -0.000000007266 -274.131160920654 -0.000000003475 -274.131160921383 -0.000000000729 -274.131160921595 -0.000000000212 -274.131160921644 -0.000000000049 -274.131160921656 -0.000000000012 -274.131160921661 -0.000000000004 -274.131160922 15 0.7601 2.707232857265e+02 -1.267680937481e+03 4.053232624884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.132701533745 -274.132821339638 -0.000119805893 -274.132838684794 -0.000017345157 -274.132843733147 -0.000005048352 -274.132846405079 -0.000002671932 -274.132825403765 0.000021001314 -274.132825594437 -0.000000190672 -274.132825622724 -0.000000028286 -274.132825636129 -0.000000013405 -274.132825642743 -0.000000006614 -274.132825644204 -0.000000001462 -274.132825644380 -0.000000000175 -274.132825644392 -0.000000000012 -274.132825644399 -0.000000000007 -274.132825644 14 0.7588 2.707320841806e+02 -1.267751273852e+03 4.053545171814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7588 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.134357025543 -274.134470726315 -0.000113700772 -274.134485757852 -0.000015031537 -274.134490056118 -0.000004298267 -274.134492048297 -0.000001992179 -274.134470957536 0.000021090761 -274.134471158053 -0.000000200517 -274.134471183343 -0.000000025290 -274.134471193898 -0.000000010555 -274.134471199007 -0.000000005109 -274.134471200033 -0.000000001026 -274.134471200178 -0.000000000145 -274.134471200195 -0.000000000016 -274.134471200195 0.000000000000 -274.134471200 14 0.7578 2.707407624202e+02 -1.267814906154e+03 4.053822089132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7578 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.135968634501 -274.136076484829 -0.000107850327 -274.136089591263 -0.000013106434 -274.136093307755 -0.000003716491 -274.136094823108 -0.000001515353 -274.136074663009 0.000020160099 -274.136074872863 -0.000000209854 -274.136074895695 -0.000000022832 -274.136074904491 -0.000000008795 -274.136074908596 -0.000000004105 -274.136074909390 -0.000000000794 -274.136074909490 -0.000000000100 -274.136074909498 -0.000000000008 -274.136074909499 -0.000000000001 -274.136074909 14 0.7570 2.707493011381e+02 -1.267869784873e+03 4.054053586257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.137518226733 -274.137620234537 -0.000102007804 -274.137631717793 -0.000011483256 -274.137634976325 -0.000003258532 -274.137636130040 -0.000001153715 -274.137617614614 0.000018515425 -274.137617832030 -0.000000217416 -274.137617853296 -0.000000021266 -274.137617860993 -0.000000007697 -274.137617864550 -0.000000003557 -274.137617865179 -0.000000000628 -274.137617865257 -0.000000000078 -274.137617865267 -0.000000000010 -274.137617865270 -0.000000000004 -274.137617865 14 0.7564 2.707576544973e+02 -1.267913346486e+03 4.054227289164e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.138991520976 -274.139087361204 -0.000095840227 -274.139097425842 -0.000010064638 -274.139100300003 -0.000002874161 -274.139101198973 -0.000000898971 -274.139084950358 0.000016248615 -274.139085170529 -0.000000220171 -274.139085191302 -0.000000020773 -274.139085198378 -0.000000007076 -274.139085201702 -0.000000003324 -274.139085202251 -0.000000000549 -274.139085202322 -0.000000000071 -274.139085202328 -0.000000000006 -274.139085202 13 0.7560 2.707657531302e+02 -1.267942389751e+03 4.054327568488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.140378190175 -274.140467468607 -0.000089278432 -274.140476301525 -0.000008832919 -274.140478843575 -0.000002542049 -274.140479543950 -0.000000700375 -274.140465385346 0.000014158603 -274.140465572769 -0.000000187422 -274.140465590563 -0.000000017794 -274.140465596693 -0.000000006130 -274.140465599384 -0.000000002691 -274.140465599891 -0.000000000506 -274.140465599943 -0.000000000053 -274.140465599946 -0.000000000003 -274.140465600 13 0.7556 2.707735087302e+02 -1.267952973154e+03 4.054335278750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.141671905346 -274.141754453967 -0.000082548622 -274.141762291567 -0.000007837599 -274.141764563952 -0.000002272385 -274.141765132389 -0.000000568438 -274.141750834891 0.000014297498 -274.141751026672 -0.000000191781 -274.141751042019 -0.000000015346 -274.141751047062 -0.000000005044 -274.141751048760 -0.000000001698 -274.141751049156 -0.000000000396 -274.141751049199 -0.000000000043 -274.141751049214 -0.000000000015 -274.141751049 13 0.7554 2.707808031435e+02 -1.267940293537e+03 4.054227452680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.142870067617 -274.142945653527 -0.000075585910 -274.142952647515 -0.000006993989 -274.142954667261 -0.000002019746 -274.142955131277 -0.000000464016 -274.142937136008 0.000017995268 -274.142937376037 -0.000000240029 -274.142937392470 -0.000000016432 -274.142937397193 -0.000000004723 -274.142937398469 -0.000000001276 -274.142937398711 -0.000000000242 -274.142937398754 -0.000000000043 -274.142937398758 -0.000000000004 -274.142937398756 0.000000000002 -274.142937399 14 0.7552 2.707874642361e+02 -1.267898775856e+03 4.053977573560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.143972091229 -274.144040009263 -0.000067918034 -274.144046181070 -0.000006171807 -274.144047949927 -0.000001768857 -274.144024495818 0.000023454109 -274.144024747788 -0.000000251970 -274.144024770364 -0.000000022575 -274.144024779596 -0.000000009232 -274.144024782072 -0.000000002476 -274.144024782582 -0.000000000510 -274.144024782659 -0.000000000077 -274.144024782667 -0.000000000008 -274.144024782670 -0.000000000003 -274.144024783 13 0.7550 2.707932765127e+02 -1.267822617183e+03 4.053557895914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.144981531366 -274.145041166222 -0.000059634856 -274.145046580185 -0.000005413963 -274.145048073644 -0.000001493459 -274.145017940699 0.000030132945 -274.145018133108 -0.000000192409 -274.145018148205 -0.000000015097 -274.145018154525 -0.000000006319 -274.145018156060 -0.000000001535 -274.145018156400 -0.000000000340 -274.145018156447 -0.000000000047 -274.145018156455 -0.000000000008 -274.145018156 12 0.7549 2.707980346533e+02 -1.267706598737e+03 4.052943761869e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.145907454862 -274.145958525451 -0.000051070589 -274.145963232215 -0.000004706764 -274.145927538339 0.000035693876 -274.145927859298 -0.000000320958 -274.145927923615 -0.000000064317 -274.145927954136 -0.000000030522 -274.145927961892 -0.000000007756 -274.145927962386 -0.000000000494 -274.145927962455 -0.000000000069 -274.145927962475 -0.000000000020 -274.145927962475 -0.000000000000 -274.145927962 12 0.7548 2.708015580497e+02 -1.267547241659e+03 4.052119274210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.146760122956 -274.146802806876 -0.000042683920 -274.146806799584 -0.000003992708 -274.146767170388 0.000039629195 -274.146767549562 -0.000000379174 -274.146767614035 -0.000000064473 -274.146767644793 -0.000000030758 -274.146767652089 -0.000000007296 -274.146767652541 -0.000000000452 -274.146767652604 -0.000000000064 -274.146767652619 -0.000000000014 -274.146767652620 -0.000000000001 -274.146767653 12 0.7547 2.708036785973e+02 -1.267344378660e+03 4.051084336006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.147550473164 -274.147585735945 -0.000035262781 -274.147589086919 -0.000003350974 -274.147548044611 0.000041042308 -274.147548403882 -0.000000359271 -274.147548460839 -0.000000056957 -274.147548488022 -0.000000027183 -274.147548493978 -0.000000005956 -274.147548494350 -0.000000000373 -274.147548494406 -0.000000000055 -274.147548494426 -0.000000000021 -274.147548494424 0.000000000003 -274.147548494 12 0.7547 2.708043402710e+02 -1.267101133347e+03 4.049854156789e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.148290531457 -274.148319584452 -0.000029052995 -274.148322455152 -0.000002870700 -274.148278581080 0.000043874072 -274.148278845249 -0.000000264169 -274.148278888210 -0.000000042961 -274.148278908501 -0.000000020291 -274.148278912335 -0.000000003834 -274.148278912647 -0.000000000312 -274.148278912689 -0.000000000042 -274.148278912699 -0.000000000010 -274.148278912699 0.000000000000 -274.148278913 12 0.7546 2.708037005922e+02 -1.266822393440e+03 4.048452694432e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.148989324219 -274.149013632657 -0.000024308438 -274.149016170078 -0.000002537421 -274.148967277187 0.000048892891 -274.148967540865 -0.000000263679 -274.148967578952 -0.000000038087 -274.148967597552 -0.000000018600 -274.148967600383 -0.000000002831 -274.148967600706 -0.000000000323 -274.148967600748 -0.000000000042 -274.148967600754 -0.000000000006 -274.148967600754 0.000000000000 -274.148967601 12 0.7546 2.708020666659e+02 -1.266515378229e+03 4.046915505624e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.149650351551 -274.149670946775 -0.000020595224 -274.149673109500 -0.000002162725 -274.149622514046 0.000050595454 -274.149622758840 -0.000000244793 -274.149622798139 -0.000000039299 -274.149622816847 -0.000000018708 -274.149622820081 -0.000000003234 -274.149622820345 -0.000000000264 -274.149622820369 -0.000000000024 -274.149622820383 -0.000000000014 -274.149622820 11 0.7546 2.707997108750e+02 -1.266188301256e+03 4.045282606844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.150277302043 -274.150295189276 -0.000017887233 -274.150297069183 -0.000001879908 -274.150249424542 0.000047644642 -274.150249718879 -0.000000294337 -274.150249760895 -0.000000042016 -274.150249782025 -0.000000021130 -274.150249785697 -0.000000003672 -274.150249785939 -0.000000000241 -274.150249785972 -0.000000000033 -274.150249785980 -0.000000000009 -274.150249786 11 0.7546 2.707968342341e+02 -1.265847594443e+03 4.043584608189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.150877352041 -274.150893358257 -0.000016006216 -274.150895106706 -0.000001748448 -274.150849782813 0.000045323893 -274.150850015151 -0.000000232338 -274.150850048072 -0.000000032921 -274.150850064634 -0.000000016562 -274.150850067077 -0.000000002442 -274.150850067272 -0.000000000196 -274.150850067294 -0.000000000022 -274.150850067295 -0.000000000001 -274.150850067 11 0.7546 2.707935654415e+02 -1.265497171899e+03 4.041839818295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.151455720147 -274.151470214351 -0.000014494203 -274.151471828871 -0.000001614521 -274.151424030817 0.000047798055 -274.151424229804 -0.000000198987 -274.151424255659 -0.000000025855 -274.151424269023 -0.000000013364 -274.151424270341 -0.000000001319 -274.151424270496 -0.000000000155 -274.151424270517 -0.000000000022 -274.151424270517 0.000000000000 -274.151424271 11 0.7546 2.707900985445e+02 -1.265139962055e+03 4.040062178849e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.152013086583 -274.152026396924 -0.000013310341 -274.152027900773 -0.000001503849 -274.151974559989 0.000053340783 -274.151974762804 -0.000000202815 -274.151974786288 -0.000000023484 -274.151974799488 -0.000000013199 -274.151974800630 -0.000000001142 -274.151974800764 -0.000000000134 -274.151974800780 -0.000000000016 -274.151974800784 -0.000000000004 -274.151974801 11 0.7546 2.707865896039e+02 -1.264779335568e+03 4.038268308865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.152550147610 -274.152562590907 -0.000012443297 -274.152563989614 -0.000001398707 -274.152504691379 0.000059298235 -274.152504920328 -0.000000228949 -274.152504944237 -0.000000023909 -274.152504958519 -0.000000014282 -274.152504959988 -0.000000001469 -274.152504960130 -0.000000000142 -274.152504960152 -0.000000000022 -274.152504960153 -0.000000000001 -274.152504960 11 0.7545 2.707831155780e+02 -1.264418307833e+03 4.036472630430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.042040042925 -274.068434953204 -0.026394910279 -274.104501347337 -0.036066394134 -274.115284449974 -0.010783102637 -274.120481255428 -0.005196805454 -274.120888937371 -0.000407681943 -274.121093045686 -0.000204108315 -274.121112876767 -0.000019831081 -274.121115722801 -0.000002846034 -274.121104768094 0.000010954707 -274.121105018411 -0.000000250317 -274.121105076455 -0.000000058043 -274.121105105191 -0.000000028736 -274.121105130306 -0.000000025115 -274.121105135865 -0.000000005560 -274.121105137154 -0.000000001289 -274.121105137401 -0.000000000247 -274.121105137414 -0.000000000014 -274.121105137420 -0.000000000005 -274.121105137 19 0.7898 2.706333270478e+02 -1.266889168913e+03 4.049468921682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.121420577581 -274.121621385919 -0.000200808338 -274.121688862240 -0.000067476321 -274.121715521208 -0.000026658967 -274.121745622332 -0.000030101124 -274.121749160566 -0.000003538234 -274.121749553234 -0.000000392668 -274.121731263782 0.000018289452 -274.121731398292 -0.000000134510 -274.121731408930 -0.000000010638 -274.121731411403 -0.000000002473 -274.121731412647 -0.000000001244 -274.121731412895 -0.000000000248 -274.121731412933 -0.000000000038 -274.121731412931 0.000000000002 -274.121731413 15 0.7907 2.706256389471e+02 -1.266819678048e+03 4.049121827810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7907 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.122486948730 -274.122689260829 -0.000202312099 -274.122757711570 -0.000068450741 -274.122784354279 -0.000026642710 -274.122814468645 -0.000030114366 -274.122818049770 -0.000003581125 -274.122794418563 0.000023631208 -274.122794561718 -0.000000143155 -274.122794577324 -0.000000015606 -274.122794583768 -0.000000006444 -274.122794586512 -0.000000002744 -274.122794587039 -0.000000000528 -274.122794587134 -0.000000000095 -274.122794587165 -0.000000000031 -274.122794587177 -0.000000000012 -274.122794587186 -0.000000000009 -274.122794587184 0.000000000002 -274.122794587 17 0.7901 2.706190107929e+02 -1.266758114573e+03 4.048812033919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.123992448309 -274.124193202701 -0.000200754392 -274.124260410059 -0.000067207358 -274.124285867158 -0.000025457099 -274.124314368296 -0.000028501138 -274.124317894817 -0.000003526522 -274.124290916205 0.000026978612 -274.124291056018 -0.000000139812 -274.124291072947 -0.000000016929 -274.124291078294 -0.000000005346 -274.124291081509 -0.000000003215 -274.124291082216 -0.000000000707 -274.124291082374 -0.000000000158 -274.124291082434 -0.000000000061 -274.124291082456 -0.000000000021 -274.124291082462 -0.000000000006 -274.124291082461 0.000000000001 -274.124291082 17 0.7880 2.706131766042e+02 -1.266702799307e+03 4.048534643649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7880 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.125917146989 -274.126113730176 -0.000196583187 -274.126177807920 -0.000064077743 -274.126201200481 -0.000023392562 -274.126226912621 -0.000025712140 -274.126230355093 -0.000003442472 -274.126201183845 0.000029171248 -274.126201323676 -0.000000139831 -274.126201342114 -0.000000018438 -274.126201347912 -0.000000005798 -274.126201351679 -0.000000003766 -274.126201352543 -0.000000000864 -274.126201352775 -0.000000000232 -274.126201352870 -0.000000000095 -274.126201352893 -0.000000000023 -274.126201352899 -0.000000000005 -274.126201352902 -0.000000000003 -274.126201353 17 0.7848 2.706081435842e+02 -1.266654196207e+03 4.048293009442e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7848 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.128227669230 -274.128418072825 -0.000190403594 -274.128477652101 -0.000059579276 -274.128498456912 -0.000020804811 -274.128520721270 -0.000022264358 -274.128524007348 -0.000003286078 -274.128492663035 0.000031344312 -274.128492802471 -0.000000139436 -274.128492820178 -0.000000017707 -274.128492826972 -0.000000006794 -274.128492830681 -0.000000003709 -274.128492831529 -0.000000000848 -274.128492831769 -0.000000000239 -274.128492831867 -0.000000000098 -274.128492831897 -0.000000000030 -274.128492831906 -0.000000000009 -274.128492831905 0.000000000001 -274.128492832 17 0.7809 2.706038907025e+02 -1.266612746230e+03 4.048089801958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7809 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.130881217544 -274.131063921381 -0.000182703836 -274.131118036217 -0.000054114836 -274.131135977588 -0.000017941371 -274.131154492438 -0.000018514850 -274.131157471615 -0.000002979177 -274.131123995045 0.000033476570 -274.131124136003 -0.000000140958 -274.131124151843 -0.000000015840 -274.131124158622 -0.000000006778 -274.131124161601 -0.000000002979 -274.131124162312 -0.000000000711 -274.131124162512 -0.000000000200 -274.131124162592 -0.000000000080 -274.131124162617 -0.000000000025 -274.131124162623 -0.000000000006 -274.131124162622 0.000000000001 -274.131124163 17 0.7768 2.706003338830e+02 -1.266578503362e+03 4.047925452792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7768 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.133828745892 -274.134002459339 -0.000173713447 -274.134050568266 -0.000048108927 -274.134065555873 -0.000014987607 -274.134080367971 -0.000014812098 -274.134082945663 -0.000002577692 -274.134049113847 0.000033831816 -274.134049255991 -0.000000142143 -274.134049270172 -0.000000014182 -274.134049276056 -0.000000005883 -274.134049278746 -0.000000002690 -274.134049279473 -0.000000000727 -274.134049279660 -0.000000000187 -274.134049279717 -0.000000000057 -274.134049279734 -0.000000000018 -274.134049279735 -0.000000000000 -274.134049280 16 0.7728 2.705973689172e+02 -1.266551407469e+03 4.047799476481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.137019821310 -274.137183922446 -0.000164101135 -274.137225963090 -0.000042040645 -274.137238199325 -0.000012236234 -274.137249677749 -0.000011478424 -274.137251819988 -0.000002142240 -274.137221196293 0.000030623695 -274.137221337001 -0.000000140708 -274.137221351104 -0.000000014103 -274.137221356613 -0.000000005509 -274.137221359689 -0.000000003076 -274.137221360626 -0.000000000937 -274.137221360943 -0.000000000317 -274.137221361036 -0.000000000093 -274.137221361047 -0.000000000011 -274.137221361047 0.000000000000 -274.137221361 16 0.7692 2.705948842595e+02 -1.266531293640e+03 4.047710614732e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.140408740657 -274.140563711029 -0.000154970372 -274.140600228959 -0.000036517930 -274.140610136693 -0.000009907734 -274.140618897460 -0.000008760767 -274.140620635161 -0.000001737701 -274.140596104048 0.000024531113 -274.140596240916 -0.000000136868 -274.140596256693 -0.000000015777 -274.140596262361 -0.000000005668 -274.140596266364 -0.000000004003 -274.140596267470 -0.000000001106 -274.140596267791 -0.000000000321 -274.140596267870 -0.000000000079 -274.140596267881 -0.000000000012 -274.140596267883 -0.000000000001 -274.140596268 16 0.7662 2.705927766112e+02 -1.266517915641e+03 4.047656919399e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7662 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.143955286651 -274.144101958989 -0.000146672338 -274.144133630064 -0.000031671074 -274.144141637774 -0.000008007711 -274.144148290815 -0.000006653041 -274.144149675100 -0.000001384285 -274.144133558224 0.000016116876 -274.144133706308 -0.000000148084 -274.144133726139 -0.000000019830 -274.144133732019 -0.000000005880 -274.144133736801 -0.000000004782 -274.144133737664 -0.000000000863 -274.144133737953 -0.000000000289 -274.144133738019 -0.000000000066 -274.144133738024 -0.000000000005 -274.144133738028 -0.000000000004 -274.144133738 16 0.7636 2.705909552524e+02 -1.266511084653e+03 4.047636728867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.147622618659 -274.147761577979 -0.000138959321 -274.147788985821 -0.000027407842 -274.147795437329 -0.000006451507 -274.147800450472 -0.000005013143 -274.147801515668 -0.000001065196 -274.147796487938 0.000005027730 -274.147796681515 -0.000000193577 -274.147796707262 -0.000000025747 -274.147796713817 -0.000000006555 -274.147796718497 -0.000000004680 -274.147796719346 -0.000000000849 -274.147796719532 -0.000000000186 -274.147796719561 -0.000000000029 -274.147796719565 -0.000000000004 -274.147796719566 -0.000000000001 -274.147796720 16 0.7615 2.705893499087e+02 -1.266510807481e+03 4.047649506634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7615 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.151379216141 -274.151510912870 -0.000131696730 -274.151534685479 -0.000023772608 -274.151539889974 -0.000005204495 -274.151543669134 -0.000003779160 -274.151544476958 -0.000000807824 -274.151551244812 -0.000006767854 -274.151551484408 -0.000000239596 -274.151551512377 -0.000000027969 -274.151551518916 -0.000000006539 -274.151551522986 -0.000000004070 -274.151551523771 -0.000000000785 -274.151551524060 -0.000000000289 -274.151551524128 -0.000000000068 -274.151551524132 -0.000000000004 -274.151551524132 0.000000000000 -274.151551524 16 0.7599 2.705879301234e+02 -1.266517233859e+03 4.047695438943e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.155198462157 -274.155323497083 -0.000125034926 -274.155344280571 -0.000020783488 -274.155348523869 -0.000004243298 -274.155351379791 -0.000002855922 -274.155351979187 -0.000000599396 -274.155368860655 -0.000016881469 -274.155369086693 -0.000000226038 -274.155369109106 -0.000000022414 -274.155369114230 -0.000000005123 -274.155369117119 -0.000000002890 -274.155369117723 -0.000000000604 -274.155369117936 -0.000000000213 -274.155369117986 -0.000000000050 -274.155369117991 -0.000000000005 -274.155369118 15 0.7586 2.705867028225e+02 -1.266530461524e+03 4.047774321657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7586 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.159059517611 -274.159178474971 -0.000118957360 -274.159196831788 -0.000018356817 -274.159200323217 -0.000003491429 -274.159202524655 -0.000002201438 -274.159225493198 -0.000022968543 -274.159225755784 -0.000000262586 -274.159225803993 -0.000000048209 -274.159225828967 -0.000000024974 -274.159225841816 -0.000000012848 -274.159225846033 -0.000000004218 -274.159225846445 -0.000000000411 -274.159225846478 -0.000000000033 -274.159225846479 -0.000000000001 -274.159225846 14 0.7577 2.705856863896e+02 -1.266550465327e+03 4.047885346795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.162944177078 -274.163057388962 -0.000113211884 -274.163073616332 -0.000016227370 -274.163076488994 -0.000002872662 -274.163078175669 -0.000001686675 -274.163102259906 -0.000024084237 -274.163102481740 -0.000000221834 -274.163102519602 -0.000000037862 -274.163102538528 -0.000000018926 -274.163102548412 -0.000000009883 -274.163102551531 -0.000000003119 -274.163102551781 -0.000000000250 -274.163102551796 -0.000000000015 -274.163102551800 -0.000000000004 -274.163102552 14 0.7569 2.705848978772e+02 -1.266577131406e+03 4.048027263638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7569 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.166832434463 -274.166939990073 -0.000107555609 -274.166954322270 -0.000014332198 -274.166956691617 -0.000002369346 -274.166957980662 -0.000001289045 -274.166981629173 -0.000023648511 -274.166981816817 -0.000000187644 -274.166981844784 -0.000000027968 -274.166981857644 -0.000000012859 -274.166981864238 -0.000000006594 -274.166981866026 -0.000000001788 -274.166981866203 -0.000000000177 -274.166981866216 -0.000000000013 -274.166981866218 -0.000000000002 -274.166981866 14 0.7564 2.705843421660e+02 -1.266610444409e+03 4.048199620794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.170705920611 -274.170808435382 -0.000102514771 -274.170821252221 -0.000012816839 -274.170823250028 -0.000001997807 -274.170824257535 -0.000001007507 -274.170845730095 -0.000021472561 -274.170845935160 -0.000000205065 -274.170845955231 -0.000000020071 -274.170845962619 -0.000000007388 -274.170845965349 -0.000000002730 -274.170845965947 -0.000000000598 -274.170845966093 -0.000000000147 -274.170845966116 -0.000000000023 -274.170845966119 -0.000000000003 -274.170845966 14 0.7560 2.705840248228e+02 -1.266650644596e+03 4.048403390624e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.174549552349 -274.174647990300 -0.000098437951 -274.174659654882 -0.000011664582 -274.174661397890 -0.000001743008 -274.174662214858 -0.000000816968 -274.174677387953 -0.000015173095 -274.174677688848 -0.000000300895 -274.174677711245 -0.000000022397 -274.174677716687 -0.000000005442 -274.174677717822 -0.000000001135 -274.174677717964 -0.000000000142 -274.174677717995 -0.000000000030 -274.174677717999 -0.000000000004 -274.174677717996 0.000000000003 -274.174677718 14 0.7557 2.705839818099e+02 -1.266698124645e+03 4.048640329876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.178348308079 -274.178443255748 -0.000094947668 -274.178453939732 -0.000010683985 -274.178455494454 -0.000001554721 -274.178456178551 -0.000000684097 -274.178463008665 -0.000006830114 -274.178463310063 -0.000000301398 -274.178463331577 -0.000000021514 -274.178463336088 -0.000000004511 -274.178463336963 -0.000000000875 -274.178463337038 -0.000000000075 -274.178463337047 -0.000000000009 -274.178463337051 -0.000000000004 -274.178463337 13 0.7555 2.705842759700e+02 -1.266753070707e+03 4.048911065993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.182088581020 -274.182179930993 -0.000091349973 -274.182189588191 -0.000009657198 -274.182190966073 -0.000001377882 -274.182191523363 -0.000000557290 -274.182192749364 -0.000001226001 -274.182192933045 -0.000000183682 -274.182192944035 -0.000000010990 -274.182192947109 -0.000000003074 -274.182192947668 -0.000000000559 -274.182192947777 -0.000000000109 -274.182192947800 -0.000000000023 -274.182192947806 -0.000000000006 -274.182192947806 -0.000000000000 -274.182192948 14 0.7553 2.705849503178e+02 -1.266815380540e+03 4.049214951742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.185758711194 -274.185846365619 -0.000087654425 -274.185855062311 -0.000008696692 -274.185856296352 -0.000001234041 -274.185856751499 -0.000000455147 -274.185858900618 -0.000002149120 -274.185859049649 -0.000000149030 -274.185859060037 -0.000000010388 -274.185859063790 -0.000000003753 -274.185859064985 -0.000000001195 -274.185859065319 -0.000000000334 -274.185859065380 -0.000000000061 -274.185859065383 -0.000000000003 -274.185859065 13 0.7552 2.705860164699e+02 -1.266884815665e+03 4.049550593986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.189353265864 -274.189437644041 -0.000084378178 -274.189445577797 -0.000007933755 -274.189446716192 -0.000001138395 -274.189447098987 -0.000000382796 -274.189454477163 -0.000007378175 -274.189454643860 -0.000000166698 -274.189454657818 -0.000000013957 -274.189454662419 -0.000000004602 -274.189454664134 -0.000000001715 -274.189454664494 -0.000000000359 -274.189454664549 -0.000000000055 -274.189454664553 -0.000000000004 -274.189454664557 -0.000000000004 -274.189454665 14 0.7551 2.705874796330e+02 -1.266961207519e+03 4.049916986388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.192867857165 -274.192949494337 -0.000081637172 -274.192956826864 -0.000007332527 -274.192957894247 -0.000001067383 -274.192958220451 -0.000000326204 -274.192971295644 -0.000013075193 -274.192971452934 -0.000000157290 -274.192971466477 -0.000000013543 -274.192971470958 -0.000000004481 -274.192971472561 -0.000000001603 -274.192971472857 -0.000000000296 -274.192971472897 -0.000000000040 -274.192971472904 -0.000000000007 -274.192971472904 -0.000000000000 -274.192971473 14 0.7550 2.705893712039e+02 -1.267044550268e+03 4.050313892822e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.196294592840 -274.196373730837 -0.000079137996 -274.196380465585 -0.000006734748 -274.196381480628 -0.000001015043 -274.196381749499 -0.000000268870 -274.196398887891 -0.000017138393 -274.196399048872 -0.000000160981 -274.196399063258 -0.000000014386 -274.196399068461 -0.000000005203 -274.196399070147 -0.000000001686 -274.196399070437 -0.000000000290 -274.196399070481 -0.000000000044 -274.196399070484 -0.000000000003 -274.196399070479 0.000000000005 -274.196399070 14 0.7550 2.705917370562e+02 -1.267135045044e+03 4.050742061323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.199621209246 -274.199697992013 -0.000076782767 -274.199704194243 -0.000006202230 -274.199705173419 -0.000000979176 -274.199725930500 -0.000020757081 -274.199726199854 -0.000000269354 -274.199726229213 -0.000000029359 -274.199726237381 -0.000000008168 -274.199726240688 -0.000000003307 -274.199726241131 -0.000000000443 -274.199726241163 -0.000000000033 -274.199726241171 -0.000000000008 -274.199726241169 0.000000000002 -274.199726241 13 0.7550 2.705946203101e+02 -1.267233071495e+03 4.051203089494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.202841054862 -274.202915844116 -0.000074789254 -274.202921695521 -0.000005851405 -274.202922665079 -0.000000969558 -274.202944034680 -0.000021369601 -274.202944332103 -0.000000297423 -274.202944359533 -0.000000027430 -274.202944365909 -0.000000006376 -274.202944368328 -0.000000002420 -274.202944368739 -0.000000000411 -274.202944368769 -0.000000000030 -274.202944368778 -0.000000000009 -274.202944368773 0.000000000005 -274.202944369 13 0.7550 2.705980696961e+02 -1.267338865851e+03 4.051697948165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.205952080289 -274.206025221304 -0.000073141015 -274.206030857376 -0.000005636072 -274.206031834810 -0.000000977434 -274.206048825514 -0.000016990704 -274.206049036985 -0.000000211470 -274.206049054895 -0.000000017911 -274.206049059512 -0.000000004616 -274.206049061082 -0.000000001571 -274.206049061330 -0.000000000248 -274.206049061353 -0.000000000023 -274.206049061356 -0.000000000002 -274.206049061355 0.000000000001 -274.206049061 13 0.7550 2.706021372508e+02 -1.267452111743e+03 4.052225023428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.208952597112 -274.209024321991 -0.000071724879 -274.209029816629 -0.000005494638 -274.209030809138 -0.000000992509 -274.209037771206 -0.000006962068 -274.209037886569 -0.000000115363 -274.209037895568 -0.000000008999 -274.209037898803 -0.000000003235 -274.209037899751 -0.000000000948 -274.209037899867 -0.000000000116 -274.209037899869 -0.000000000002 -274.209037899874 -0.000000000005 -274.209037900 12 0.7550 2.706068458838e+02 -1.267572034780e+03 4.052780524472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -274.211837011861 -274.211907445038 -0.000070433177 -274.211912829095 -0.000005384057 -274.211913831279 -0.000001002185 -274.211914014531 -0.000000183252 -274.211906768376 0.000007246155 -274.211906867938 -0.000000099562 -274.211906873154 -0.000000005215 -274.211906874815 -0.000000001661 -274.211906875063 -0.000000000248 -274.211906875099 -0.000000000036 -274.211906875112 -0.000000000013 -274.211906875103 0.000000000009 -274.211906875 13 0.7549 2.706121844146e+02 -1.267697974215e+03 4.053361179530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422846 LenY= 2147393505 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 78.236 0.000 76.901 -1.095 0.000 76.612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03700 0.08010 -0.03961 0.22153 -0.03961 0.08010 0.00393 0.00032 0.00015 0.00120 0.01042 -0.01399 0.01042 0.00119 0.00015 0.00032 0.00814 -0.00022 0.00079 -0.00022 41.59120 90.04883 -44.53366 249.03761 -44.53415 90.04384 17.55987 1.43268 0.68471 5.34266 46.58523 -62.53980 46.58913 5.34147 0.68552 1.43099 9.14806 -0.97676 3.51641 -0.97680 14.84077 32.13166 -15.89072 88.86281 -15.89089 32.12988 6.26580 0.51122 0.24432 1.90639 16.62277 -22.31576 16.62416 1.90597 0.24461 0.51061 3.26426 -0.34853 1.25474 -0.34855 13.87333 30.03706 -14.85483 83.07000 -14.85499 30.03539 5.85734 0.47789 0.22839 1.78212 15.53916 -20.86103 15.54046 1.78172 0.22867 0.47733 3.05147 -0.32581 1.17295 -0.32582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.012547 0.050246 0.000476 1.020565 0.000475 0.050245 0.019527 0.000326 0.001148 -0.007213 -0.007837 0.004826 -0.007837 -0.007213 0.001148 0.000326 0.020083 0.003514 0.002536 0.003514 -0.013865 -0.021439 0.004292 -0.554253 0.004293 -0.021440 -0.016182 -0.004678 0.004021 0.016673 0.001223 -0.074657 0.001224 0.016674 0.004021 -0.004678 -0.010972 -0.001172 -0.003001 -0.001172 0.001318 -0.028807 -0.004768 -0.466311 -0.004768 -0.028805 -0.003344 0.004352 -0.005169 -0.009460 0.006614 0.069831 0.006613 -0.009461 -0.005169 0.004352 -0.009111 -0.002342 0.000466 -0.002342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 -0.025632 0.003740 -0.000021 -0.003740 0.025628 0.000000 -0.003677 -0.008330 0.001542 0.001572 -0.000000 -0.001572 -0.001541 0.008330 0.003677 -0.000000 0.001708 -0.000000 -0.001709 -0.007950 -0.019168 0.002904 0.366363 0.002904 -0.019172 0.009517 -0.006490 -0.000783 0.001346 0.001469 -0.023047 0.001469 0.001346 -0.000783 -0.006490 -0.009024 0.000299 -0.001532 0.000299 -0.000000 0.011199 0.009329 -0.000005 -0.009329 -0.011199 0.000000 0.003508 -0.000915 0.004047 0.012539 -0.000002 -0.012540 -0.004046 0.000915 -0.003508 0.000000 0.000829 -0.000000 -0.000829 -0.0 1.0 0.0 0.46 -0.0 0.8879 0.8879 0.0 -0.46 -0.0139 -0.0028 0.0167 -1.861 -0.376 2.236 -0.664 -0.134 0.798 -0.621 -0.125 0.746 1 C 13 0.0114 -0.5736 0.819 0.3841 0.7588 0.5261 0.9232 -0.3086 -0.229 -0.0369 -0.0266 0.0636 -4.954 -3.576 8.53 -1.768 -1.276 3.044 -1.653 -1.193 2.845 2 C 13 -0.0474 -0.5209 0.8523 0.9249 -0.3451 -0.1595 0.3772 0.7807 0.4982 -0.0106 -0.0014 0.0121 -1.427 -0.191 1.617 -0.509 -0.068 0.577 -0.476 -0.064 0.539 3 C 13 0.0 1.0 0.0 -0.2269 0.0 0.9739 0.9739 -0.0 0.2269 -0.5543 -0.5517 1.1059 -74.375 -74.03 148.406 -26.539 -26.416 52.955 -24.809 -24.694 49.503 4 C 13 -0.0474 0.5209 0.8523 0.9249 0.3451 -0.1594 -0.3772 0.7808 -0.4982 -0.0106 -0.0014 0.0121 -1.427 -0.191 1.617 -0.509 -0.068 0.577 -0.476 -0.064 0.539 5 C 13 0.0115 0.5737 0.819 -0.3841 0.7588 -0.5261 0.9232 0.3085 -0.229 -0.0369 -0.0266 0.0636 -4.954 -3.576 8.53 -1.768 -1.276 3.044 -1.652 -1.193 2.845 6 C 13 0.0 1.0 -0.0 -0.3401 0.0 0.9404 0.9404 0.0 0.3401 -0.0162 -0.0068 0.023 -8.634 -3.621 12.255 -3.081 -1.292 4.373 -2.88 -1.208 4.088 7 H 1 0.4578 0.889 -0.0134 0.6752 -0.3378 0.6557 -0.5784 0.3093 0.7549 -0.0066 -0.0041 0.0108 -3.535 -2.208 5.742 -1.261 -0.788 2.049 -1.179 -0.736 1.915 8 H 1 0.608 0.5207 0.5993 -0.465 -0.3783 0.8004 -0.6435 0.7653 -0.0121 -0.0068 -0.0043 0.011 -3.606 -2.285 5.89 -1.287 -0.815 2.102 -1.203 -0.762 1.965 9 H 1 -0.3309 -0.1208 0.9359 0.9411 -0.1159 0.3178 0.0701 0.9859 0.152 -0.0105 -0.0069 0.0174 -5.58 -3.707 9.287 -1.991 -1.323 3.314 -1.861 -1.237 3.098 10 H 1 -0.2912 0.7591 -0.5822 0.9528 0.1756 -0.2476 0.0857 0.6269 0.7744 -0.009 -0.0079 0.0169 -4.801 -4.231 9.032 -1.713 -1.51 3.223 -1.602 -1.411 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